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Title: Materials Data on KCuPSe3 by Materials Project

Abstract

KCuPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.83 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.85 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.62 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.53 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.52 Å. There are three inequivalent P4+more » sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.25 Å. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.25 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, two Cu1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, two Cu1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cu1+ and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom.« less

Publication Date:
Other Number(s):
mp-568611
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; KCuPSe3; Cu-K-P-Se
OSTI Identifier:
1274545
DOI:
10.17188/1274545

Citation Formats

The Materials Project. Materials Data on KCuPSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274545.
The Materials Project. Materials Data on KCuPSe3 by Materials Project. United States. doi:10.17188/1274545.
The Materials Project. 2020. "Materials Data on KCuPSe3 by Materials Project". United States. doi:10.17188/1274545. https://www.osti.gov/servlets/purl/1274545. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274545,
title = {Materials Data on KCuPSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {KCuPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.83 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.85 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.62 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.53 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.52 Å. There are three inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.25 Å. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.25 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, two Cu1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, two Cu1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cu1+ and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom.},
doi = {10.17188/1274545},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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