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Title: Materials Data on K3Nd3(PS4)4 by Materials Project

Abstract

K3Nd3(PS4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 3.29–3.68 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.43 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.93–3.12 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.15 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 2.04–2.08 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 2.04–2.09 Å. Theremore » are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nd3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Nd3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Nd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Nd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded to one K1+, two Nd3+, and one P5+ atom to form distorted corner-sharing SKNd2P trigonal pyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two equivalent Nd3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Nd3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-555172
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; K3Nd3(PS4)4; K-Nd-P-S
OSTI Identifier:
1268671
DOI:
10.17188/1268671

Citation Formats

The Materials Project. Materials Data on K3Nd3(PS4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268671.
The Materials Project. Materials Data on K3Nd3(PS4)4 by Materials Project. United States. doi:10.17188/1268671.
The Materials Project. 2020. "Materials Data on K3Nd3(PS4)4 by Materials Project". United States. doi:10.17188/1268671. https://www.osti.gov/servlets/purl/1268671. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268671,
title = {Materials Data on K3Nd3(PS4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Nd3(PS4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 3.29–3.68 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.43 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.93–3.12 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.15 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 2.04–2.08 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 2.04–2.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nd3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Nd3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Nd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Nd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded to one K1+, two Nd3+, and one P5+ atom to form distorted corner-sharing SKNd2P trigonal pyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two equivalent Nd3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Nd3+, and one P5+ atom.},
doi = {10.17188/1268671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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