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Title: Materials Data on KCuP2Se5 by Materials Project

Abstract

KCuP2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.82 Å. Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.54 Å. There are two inequivalent P4+ sites. In the first 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 2.18–2.31 Å. 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 2.17–2.30 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu1+, and one P4+ atom. In the fourth Se2- site, Se2- ismore » bonded in a 4-coordinate geometry to one K1+, two equivalent Cu1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+ and two P4+ atoms.« less

Publication Date:
Other Number(s):
mp-622199
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; KCuP2Se5; Cu-K-P-Se
OSTI Identifier:
1278107
DOI:
10.17188/1278107

Citation Formats

The Materials Project. Materials Data on KCuP2Se5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278107.
The Materials Project. Materials Data on KCuP2Se5 by Materials Project. United States. doi:10.17188/1278107.
The Materials Project. 2020. "Materials Data on KCuP2Se5 by Materials Project". United States. doi:10.17188/1278107. https://www.osti.gov/servlets/purl/1278107. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1278107,
title = {Materials Data on KCuP2Se5 by Materials Project},
author = {The Materials Project},
abstractNote = {KCuP2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.82 Å. Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.54 Å. There are two inequivalent P4+ sites. In the first 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 2.18–2.31 Å. 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 2.17–2.30 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Cu1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+ and two P4+ atoms.},
doi = {10.17188/1278107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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