Hi,
I basically want to perform some ab-initio calculations on Indium sulfide. However, I have found only one report about DFT studies on InS.Article Electronic and thermoelectric properties of van der Waals ma...
I wanted to know before I can proceed further if bulk and/or 2-Dimensional InS is structurally stable?
I do find its CIF files, but no papers on crystal structure studies either.
*I want to know about InS and NOT In2S3.
Bulk form of Ins is possible.
Look at the below one
https://iopscience.iop.org/article/10.1143/JJAP.16.1291/meta
2-d form... You may try to perform calculation in 2d ang find out the total energy... Then we may able to interpret the structure stability.
Dear Eesha Andharia, below is the citation of a very recent article reporting ab initio-calculations of InS and related mono-chalcogenides. The article is available on ResearchGate.
Article Two-dimensional O-phase group III monochalcogenides for phot...
Crystal structure data on InS can be found at
https://link.springer.com/content/pdf/10.1007/BF00628872.pdf
http://journals.iucr.org/q/issues/1966/04/00/a05073/a05073.pdf
I suggest digging through the crystal structure also by analysing the geometry of the crystal structures (e.g. in Vesta) by inserting them from the original publications and by thinking what slab building from such structures means
by the way:
-"van der Waals"
-"Gibbs"
and many others ...
Andreas Leineweber Hi, Thank you for your reply. However, I am not able to download either of the papers yous end as I do not have access to those journals. Can you instead please send me the paper titles?
Sorry
Article Crystalline phases in the system In–In 2 S 3
Article Kristallchemische Ergebnisse an Phasen aus B-Elementen
Andreas Leineweber Thank you for the immediate response and the first paper is very useful. However, is there an English version of the second paper?
Note that Die Naturwissenschaften was (very) long ago an equivalent to "Nature" in Germany. Hahn had published nuclear fission in this journal. This paper is, of course not nuclear fission, but at that time English was not that dominant as it is nowadays, but one has to deal with this.
No English translation is available.
But since only the first paragaph is relevant for your purpose, I can translate it:
Headline:
Crystal chemical results on phases from B elements
Text.
The structure of InS was determined form single crystals and is:
D12_2h - Pmnn: a = 3.932 kX, b = 4.434 kX; c = 10.621 kX. [Note that kX is an old-fashioned unit for length closely to 1 Angstrom, you will find out, the subscripts are an old way to indicate standard deviations]. Plate normal [indicating that c is the normal of the plate-shaped crystal]
Z = 8 atoms per unit cell.
4 In atom at 4g site with y = 0.125, z = .121
4 S atom at 4g site with y = -0.005, z = 0.355 [please refer to Intern. Tables Crystallography A for finding out the standard description of the 4g site in the space group]
It [the crystal structure] is homeotypic [structurally similar] to HgCl [nowadays usually written as Hg2Cl2] (D31) [this is Strukturbericht notation], also also to HgBr and HgI; but also to GeS (B16) as well as SnS, SnPbS2; TlI (B33).
The rest is about description of the chemical bonding from the point of view of Schubert. Note that the term homeotypic is very loosely defined. It should not be regarded as isotypic. The space groups of all examples are different from that of InS.
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