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Title: Materials Data on K3(VS2)5 by Materials Project

Abstract

K3(VS2)5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.12–3.22 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.08–3.22 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.16 Å) and two longer (3.18 Å) K–S bond lengths. There are five inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.36–2.46 Å. In the second V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.37–2.45 Å. In the third V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging frommore » 2.31–2.52 Å. In the fourth V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.33–2.51 Å. In the fifth V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.31–2.51 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square pyramidal geometry to two K1+ and three V+3.40+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three V+3.40+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three V+3.40+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms.« less

Publication Date:
Other Number(s):
mp-675593
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K3(VS2)5; K-S-V
OSTI Identifier:
1282765
DOI:
https://doi.org/10.17188/1282765

Citation Formats

The Materials Project. Materials Data on K3(VS2)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282765.
The Materials Project. Materials Data on K3(VS2)5 by Materials Project. United States. doi:https://doi.org/10.17188/1282765
The Materials Project. 2020. "Materials Data on K3(VS2)5 by Materials Project". United States. doi:https://doi.org/10.17188/1282765. https://www.osti.gov/servlets/purl/1282765. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282765,
title = {Materials Data on K3(VS2)5 by Materials Project},
author = {The Materials Project},
abstractNote = {K3(VS2)5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.12–3.22 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.08–3.22 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.16 Å) and two longer (3.18 Å) K–S bond lengths. There are five inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.36–2.46 Å. In the second V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.37–2.45 Å. In the third V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.31–2.52 Å. In the fourth V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.33–2.51 Å. In the fifth V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.31–2.51 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square pyramidal geometry to two K1+ and three V+3.40+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three V+3.40+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three V+3.40+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms.},
doi = {10.17188/1282765},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}