Questions tagged [crystallography]

For questions concerning crystalline structures and their properties.

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How do blue shifts in Raman spectra indicate a co-crystalline compound?

The short conference paper The Acetylene-Butane Co-Crystal: A Potentially Abundant Molecular Mineral on Titan (mentioned in EurekaAlert's 'Bathtub rings' around Titan's lakes might be made of alien ...
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What kind of isomerism does Ni(PPh3)2Cl2 have and what is their IUPAC name? [duplicate]

I know that there are 2 isomers that $\ce{Ni(PPh3)2Cl2}$ have and they exist in equilibrium. I am tempted to name them cis- and trans- but it does not sound right.
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Why is Libethenite (Cu2(OH)PO4) color green?

It is not a complex compound and the copper atom is not oxidized so I'm wondering how does its color change. The book mentioned that at favorable conditions, adding water in Copper phosphate, which is ...
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Understanding lattice matching of graphene on silver (111) crystal surface and meaning of the √3 x √3 lattice?

Figure 1 in Ivor Lončarić and Vito Despoja, Phys. Rev. B 90, 075414 Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111) (available in Researchgate) shows a ...
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Silver (111) surface structure, and is bulk structure body-center or face-center cubic?

I'd like to understand the atomic arrangement is on a silver (111) surface. Step 1 would be to find out the bulk crystal structure. Wikipedia lists silver as face-center cubic (fcc) here and here ...
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Relation between size of ion and hydration energy [closed]

Suppose I take 1 tablespoon of an ionic crystal and put it in excess water. We know that shall the hydration energy of the crystal be more than the lattice energy, the crystal will separate in ions ...
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What is “detwinning” as a 2D crystallography technique?

The Phys.org article Iron selenide revealed as 'garden-variety iron-based superconductor' is quoted below. Normally I would hesitate to quote so much but in this case it all seems germane. Question: ...
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Space group diagram

If you give me the name of a certain space group, for example, the P222 (orthorhombic system). How could I construct the following diagram? Image source: http://img.chem.ucl.ac.uk/sgp/large/sgp.htm ...
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Are there any crystals that are theoretically possible, but haven't yet been made?

Are there any crystals (that exist at standard temperature and pressure) that are theoretically possible, but haven't yet been made? For example, the predicted requirements for temperature, pressure, ...
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Explanation of metallic crystal structures using orbitals and electron configuration

There has to be a direct relation between metallic crystal structure formation and electrons in orbitals. For instance, we know that Fe2+ forms body centered cubic or bcc structure with the ...
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Are electronic descalers a scam?

It seems there are some electronic kits sold around nowadays by major retailers (e.g., Home Depot and Amazon) claimed to remove built-up scale from water pipes. But, do they actually work? If so, ...
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Sulfuric acid symmetry point group

On the following page: https://cccbdb.nist.gov/pglist.asp It appears that the point symmetry group of sulphuric acid is $C_2$. I know that $C_2$ means that there is an axis of symmetry of order 2 (180 ...
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Effect of spontaneous transmutation of atom in crystal

What happens to a compound when one of its atoms changes via spontaneous nuclear reaction to an atom with very different bonding? For example, beryllium-7 turns into lithium-7 with a half-life of 53 ...
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1answer
51 views

Lattice type from image

What type of 2D lattice is depicted in the image shown below? Is it possible to determine without knowing the length of the unit vectors and the angles in between them? I'm confused because it ...
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4answers
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What is the smallest molar volume?

I wondered how small a volume a mole of material could occupy, so I started with carbon, which would need 12 grams. That's 60 carats, and there happens to be a famous 60 carat diamond. If my density/...
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1answer
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Testing for asbestos using readily available chemicals and tools?

Given that it is difficult to determine who is telling the truth in the recent claim that J&J covered up finding asbestos in their powder, is there any chemical test that we can perform on our own ...
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Reading Stereographs

On an old paper, I found an interesting representation of some symmetry operations: stereographs. Online I found a set of symmetry operations and related stereographs (see: http://newton.ex.ac.uk/...
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X-ray structure analysis mirrored coordinates?

How to ensure, that X-ray crystallography structure analysis was done right to provide correct, non-mirrored atomic coordinates? Example: Following Wikipedia image, is generated from data taken from ...
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1answer
172 views

How to get ionic radii for coordination number 12?

I am studying $\ce{ABX3}$ perovskites, and I would like to calculate Goldschmidt tolerance factors for them. The $\ce{A}$ sites in these materials have a coordination number $12$. The Shannon's ...
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1answer
173 views

What is the Crystal System of MoS2?

I'm confused about the crystal system of MoS2. In the case of the monolayer MoS2, it has 3-fold rotation symmetry when viewed from the top of its unit cell (c-axis). Even in the case of bulk (AB ...
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1answer
381 views

What about Miller Indices of planes passing through origin?

For Miller Indices of planes if we encounter a case where the plane passes through the origin then I have heard that the only remedy can be arrived by shifting the origin to a different point.However ...
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1answer
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What is the diagram of the roto-inversion of $\bar 6$?

Using the standard way of representation: Here we have a rotation followed by an inversion (technically called 'rotational inversion'). So as to represent it, what I have done is: 1) Both rotation ...
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1answer
901 views

Solubility curve for sodium tetraborate in water

What is the solubility curve for sodium tetraborate decahydrate ($\ce{Na2[B4O5(OH)4]·8H2O}$), otherwise known as borax, in water ($\ce{H2O}$)? Additionally, what is the solubility of the ...
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1answer
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Does a molecule need to be placed symmetrically in the unit cell?

I was watching an OCW by MIT (3.091X) on solid state. My previous notion of lattice point and unit cell got shattered after this example. Where are the unit cell and lattice points in this picture? ...
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Rietveld (FullProf) general background function

I was reading through Eric Mittemeijer's book 'Modern Diffraction Methods' when I found the following statement in the Rietveld chapter by Robert Dinnebier. It is common practice to use orthogonal ...
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360 views

Length of NaH bond from the edge length of unit cell

If the edge length of $\ce{NaH}$ unit cell is $\pu{488 pm}$, what is the length in $\pu{pm}$ of an $\ce{NaH}$ bond? The answer is $\pu{244 pm}$, I thought that $d = 2 \sqrt{2}\times r$ , do you not ...
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Is there a piece of software that can help me see the (hkl) planes in a crystal lattice?

I am doing research with calcium carbonate structures. I need a way in which I can familiarize myself with the lattice structure of calcium carbonate polymorphs, especially calcite. I really struggle ...
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Rietveld refinement “fronting” of peak signal

I was trying to refine a crystal structure using Rietveld refinement yesterday. The crystal structure is already known for a related compound and the powder pattern seems to show a phase pure compound....
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Calculate the third and fourth nearest neighbours in bcc

My textbook has given data for third and fourth nearest neighbours to be 12 and 8 with distances $\sqrt{2}a$ and $\frac{\sqrt{11}a}{2}$. I have been able to calculate for the first and second ...
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1answer
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Why lattice constant (unit cell) is always a parallelepiped?

Wikipedia defines lattice constant as physical dimension of unit cells in a crystal lattice. Unit cell is defined as: The unit cell is defined as the smallest repeating unit having the full ...
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413 views

Body centered cubic lattice vs Primitive cubic unit cell

I was reading about Bravias lattices(cubic crystal system) when got confused about an article in my book. Please refer to Counting body center as lattice point when basis consists of 2 atoms. The ...
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1answer
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Crystal structure database search for space groups

I'm usually using databases like the Springer Materials site or the free Crystallography Open Database to get crystal structure data. But none of these offers the possibility to search for all entries ...
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Electrochemical manufacturing of small metal components

Metal crystals easily can be grown via electrochemical pathways. Copper is a great example of this. I recently had an idea of growing those crystals in controlled ways (i.e.: surrounding the electrode ...
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Single Crystalline Thin Films is detect by GIXRD? [closed]

I understand epitaxal thin film, have lattice match with substrate. But what about those films that doesnt match but have only one XRD peak? Is this proof of single crystale thin film?
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1answer
283 views

How to dock aggregated structures comprised of “elementary” protein units like LEGO pieces?

There are proteins with intrinsic symmetries. For example: I was wondering how to use transformations such as: rotations, translation, replications to construct possible structures using 2 types of ...
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1answer
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How to make pyramid-shaped NaCl salt crystals

I'm attempting to make sea salt pyramids like the one below. I understand this needs to be evaporated at a reasonable speed to stop the crystals forming a cube, as the when formed quickly, the edges ...
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Finding the percent void of the crystalline structure of NaCl [closed]

Find the percent of void in the crystal structure of $\ce{NaCl}$. I am trying to calculate the percent void of the packing structure of $\ce{NaCl}$. Let's denote radius of anion as $r$, radius of ...
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What system of nomenclature can I use to indicate the positions of specific kinds of atoms of a surface reconstruction?

I was reading a journal based on SiC reconstructions, and they seem to mention that every dangling bond in the $(1\times 1)$ unreconstructed Si face or the $(0001)$ direction bonds up with a Si adatom ...
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Computational determination of unique adosrption sites

I'm not sure it's a chemistry question or physics question or math question. Since I'm active on this site, maybe someone here can point me in the right direction. I'm trying to enumerate all the ...
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What is the crystal structure for a crystal where the ratio of the squares of the angle peaks is 0.825?

I followed this and it gives an example of how to identify a crystal structure using XRD data. I have an unknown alkali halide where two peaks were found at $2\theta =25.66$ and $2\theta = 28.3$. I ...
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What can be concluded from two different values for the interplanar distance between planes of atoms in an X-Ray diffraction experiment?

I analyzed an unknown Alkali Halide crystal using x-rays from a copper source. I need to find the d-spacing for this crystal, i.e. the interplanar distance between planes of atoms. I found my $K_\...
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2answers
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How do I calculate lattice points per unit volume? [duplicate]

My professor was explaining simple cubic, body centered cubic, and face centered cubic lattices and I didn't quite understand the calculations below: Simple Cubic: $8 \cdot 1/8 = 1$ lattice point per ...
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1answer
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Miller Indices: How to deal with some weird(-ish) cases?

I've recently been doing a spot of self-learning (Crystallography), and some of the examples provided in the Wikipedia article for Miller Indices have stumped me. I can't for the world figure out how ...
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Why is crystallography still used in some cases for small molecule structure determination?

I was wondering for some time why in some cases x-ray crystallography and not NMR is used for structure determination of small molecules? Does crystallization maybe require a smaller amount of the ...
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1answer
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Physical meaning of thermal parameters dimension (Ų)

In single-crystal x-ray crystallography both isotropic and anisotropic displacement parameters $U_{ij}$ of thermal ellipsoids have dimension of square angstrom ($Å^2$) as follows from the definition ...
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Can a solid be both crystalline and amorphous? [closed]

The first line in the Wikipedia article for "Glass" reads: Glass is a non-crystalline amorphous solid that is often transparent and has widespread practical, technological, and decorative usage in, ...
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Crystallization in a solution of 2 or more solutes

This is a very basic question I found myself wondering. For simplicity's sake, we'll say it is a super saturated aqueous solution of an equivalent measure of sugar and salt. As the solution cools and ...
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Use of geometry index for the determination of coordination environment

Geometry index $\tau$ is supposed to resolve proper geometry for coordination numbers (C.N.) 4 and 5 based on its extreme values ($0$ or $1$). There is also a web app Geom which handles both cases for ...
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Number of atoms per unit cell

I don't understand the concept of unit cell and the number of atoms per unit cell in a cubic lattice also the calculations for the number of atoms. For example in the $\ce{fcc}$ lattice, number of ...
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Assigning absolute configuration when determining crystal structure isn't possible

When natural products are isolated, their structures are often determined by x-ray crystallography which gives a complete picture of the atom coordinates, the relative and the absolute stereochemical ...