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Title: Materials Data on K2NdP2S7 by Materials Project

Abstract

K2NdP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.64 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 3.25–3.62 Å. Nd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.05 Å) and one longer (2.07 Å) P–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Nd2+, and one P5+ atom. In the second S2- site, S2- is bonded inmore » a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nd2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Nd2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two K1+, one Nd2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-16690
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; K2NdP2S7; K-Nd-P-S
OSTI Identifier:
1192100
DOI:
https://doi.org/10.17188/1192100

Citation Formats

The Materials Project. Materials Data on K2NdP2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192100.
The Materials Project. Materials Data on K2NdP2S7 by Materials Project. United States. doi:https://doi.org/10.17188/1192100
The Materials Project. 2020. "Materials Data on K2NdP2S7 by Materials Project". United States. doi:https://doi.org/10.17188/1192100. https://www.osti.gov/servlets/purl/1192100. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1192100,
title = {Materials Data on K2NdP2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {K2NdP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.64 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 3.25–3.62 Å. Nd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.05 Å) and one longer (2.07 Å) P–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Nd2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nd2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Nd2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two K1+, one Nd2+, and one P5+ atom.},
doi = {10.17188/1192100},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}