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Title: Materials Data on KVP2S7 by Materials Project

Abstract

KVP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.46–3.74 Å. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.41–2.49 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one VS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one VS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one V3+, and one P5+ atom. In the fourth S2- site,more » S2- is bonded in a distorted L-shaped geometry to one K1+, one V3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-10518
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; KVP2S7; K-P-S-V
OSTI Identifier:
1187173
DOI:
https://doi.org/10.17188/1187173

Citation Formats

The Materials Project. Materials Data on KVP2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187173.
The Materials Project. Materials Data on KVP2S7 by Materials Project. United States. doi:https://doi.org/10.17188/1187173
The Materials Project. 2020. "Materials Data on KVP2S7 by Materials Project". United States. doi:https://doi.org/10.17188/1187173. https://www.osti.gov/servlets/purl/1187173. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1187173,
title = {Materials Data on KVP2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {KVP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.46–3.74 Å. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.41–2.49 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one VS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one VS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one V3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one V3+, and one P5+ atom.},
doi = {10.17188/1187173},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}