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Title: Materials Data on K3Nd(PS4)2 by Materials Project

Abstract

K3Nd(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 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.87 Å. In the second 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 3.31–3.71 Å. In the third 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 3.22–3.69 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.25 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 2.02–2.08 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 1-coordinate geometry to three K1+, one Nd3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Nd3+, and one P5+ atom. In the third S2- site, S2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SK4P square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Nd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Nd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, two equivalent Nd3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd3+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542974
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; K3Nd(PS4)2; K-Nd-P-S
OSTI Identifier:
1266810
DOI:
10.17188/1266810

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3Nd(PS4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266810.
Persson, Kristin, & Project, Materials. Materials Data on K3Nd(PS4)2 by Materials Project. United States. doi:10.17188/1266810.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K3Nd(PS4)2 by Materials Project". United States. doi:10.17188/1266810. https://www.osti.gov/servlets/purl/1266810. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1266810,
title = {Materials Data on K3Nd(PS4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3Nd(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 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.87 Å. In the second 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 3.31–3.71 Å. In the third 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 3.22–3.69 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.25 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 2.02–2.08 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 1-coordinate geometry to three K1+, one Nd3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Nd3+, and one P5+ atom. In the third S2- site, S2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SK4P square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Nd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Nd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, two equivalent Nd3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd3+, and one P5+ atom.},
doi = {10.17188/1266810},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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