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Title: Materials Data on KV5Se8 by Materials Project

Abstract

KV5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.57 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.56 Å) and four longer (2.57 Å) V–Se bond lengths. In the second V3+ site, V3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–Se bond distances ranging from 2.46–2.69 Å. In the third V3+ site, V3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–Se bond distances ranging from 2.44–2.71 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and four V3+more » atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three V3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent V3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-973666
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KV5Se8; K-Se-V
OSTI Identifier:
1314182
DOI:
https://doi.org/10.17188/1314182

Citation Formats

The Materials Project. Materials Data on KV5Se8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314182.
The Materials Project. Materials Data on KV5Se8 by Materials Project. United States. doi:https://doi.org/10.17188/1314182
The Materials Project. 2020. "Materials Data on KV5Se8 by Materials Project". United States. doi:https://doi.org/10.17188/1314182. https://www.osti.gov/servlets/purl/1314182. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1314182,
title = {Materials Data on KV5Se8 by Materials Project},
author = {The Materials Project},
abstractNote = {KV5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.57 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.56 Å) and four longer (2.57 Å) V–Se bond lengths. In the second V3+ site, V3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–Se bond distances ranging from 2.46–2.69 Å. In the third V3+ site, V3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–Se bond distances ranging from 2.44–2.71 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three V3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent V3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V3+ atoms.},
doi = {10.17188/1314182},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}