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Title: Materials Data on K3La(PSe4)2 by Materials Project

Abstract

K3La(PSe4)2 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 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.04 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–4.11 Å. In the third 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 3.36–3.95 Å. La3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.25 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- ismore » bonded in a 5-coordinate geometry to two K1+, two equivalent La3+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to five K1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SeK4P square pyramids. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, two equivalent La3+, and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+, two equivalent La3+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-542079
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; K3La(PSe4)2; K-La-P-Se
OSTI Identifier:
1266384
DOI:
https://doi.org/10.17188/1266384

Citation Formats

The Materials Project. Materials Data on K3La(PSe4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266384.
The Materials Project. Materials Data on K3La(PSe4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1266384
The Materials Project. 2020. "Materials Data on K3La(PSe4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1266384. https://www.osti.gov/servlets/purl/1266384. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1266384,
title = {Materials Data on K3La(PSe4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3La(PSe4)2 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 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.04 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–4.11 Å. In the third 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 3.36–3.95 Å. La3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.25 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, two equivalent La3+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to five K1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SeK4P square pyramids. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, two equivalent La3+, and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+, two equivalent La3+, and one P5+ atom.},
doi = {10.17188/1266384},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}