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Title: Materials Data on K3Pu(PS4)2 by Materials Project

Abstract

K3Pu(PS4)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 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.74 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.71 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.72 Å. Pu3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pu–S bond distances ranging from 2.83–3.35 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- ismore » bonded in a 5-coordinate geometry to two K1+, two equivalent Pu3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Pu3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, one Pu3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, two equivalent Pu3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the sixth S2- site, S2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SK4P square pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Pu3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Pu3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-510006
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; K3Pu(PS4)2; K-P-Pu-S
OSTI Identifier:
1262809
DOI:
https://doi.org/10.17188/1262809

Citation Formats

The Materials Project. Materials Data on K3Pu(PS4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262809.
The Materials Project. Materials Data on K3Pu(PS4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1262809
The Materials Project. 2020. "Materials Data on K3Pu(PS4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1262809. https://www.osti.gov/servlets/purl/1262809. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1262809,
title = {Materials Data on K3Pu(PS4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Pu(PS4)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 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.74 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.71 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.72 Å. Pu3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pu–S bond distances ranging from 2.83–3.35 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, two equivalent Pu3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Pu3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, one Pu3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, two equivalent Pu3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the sixth S2- site, S2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SK4P square pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Pu3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Pu3+, and one P5+ atom.},
doi = {10.17188/1262809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}