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Title: Materials Data on KCrP2S7 by Materials Project

Abstract

KCrP2S7 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 3.42–3.67 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.42–2.44 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one CrS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–S bond distances ranging from 2.03–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Cr3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Cr3+, and one P5+ atom. In the fourth S2- site, S2-more » is bonded in a distorted L-shaped geometry to one K1+, one Cr3+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-7147
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; KCrP2S7; Cr-K-P-S
OSTI Identifier:
1286634
DOI:
10.17188/1286634

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KCrP2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286634.
Persson, Kristin, & Project, Materials. Materials Data on KCrP2S7 by Materials Project. United States. doi:10.17188/1286634.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KCrP2S7 by Materials Project". United States. doi:10.17188/1286634. https://www.osti.gov/servlets/purl/1286634. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1286634,
title = {Materials Data on KCrP2S7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KCrP2S7 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 3.42–3.67 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.42–2.44 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one CrS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–S bond distances ranging from 2.03–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Cr3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Cr3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Cr3+, and one P5+ atom.},
doi = {10.17188/1286634},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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