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Title: Materials Data on NdPS by Materials Project

Abstract

NdPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.21 Å) and two longer (3.25 Å) Nd–P bond lengths. There are a spread of Nd–S bond distances ranging from 2.86–2.99 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.98 Å) and two longer (3.20 Å) Nd–P bond lengths. There are a spread of Nd–S bond distances ranging from 2.84–2.94 Å. P1- is bonded in a distorted hexagonal planar geometry to four Nd3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd5 trigonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-1191667
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; NdPS; Nd-P-S
OSTI Identifier:
1711186
DOI:
https://doi.org/10.17188/1711186

Citation Formats

The Materials Project. Materials Data on NdPS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711186.
The Materials Project. Materials Data on NdPS by Materials Project. United States. doi:https://doi.org/10.17188/1711186
The Materials Project. 2020. "Materials Data on NdPS by Materials Project". United States. doi:https://doi.org/10.17188/1711186. https://www.osti.gov/servlets/purl/1711186. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1711186,
title = {Materials Data on NdPS by Materials Project},
author = {The Materials Project},
abstractNote = {NdPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.21 Å) and two longer (3.25 Å) Nd–P bond lengths. There are a spread of Nd–S bond distances ranging from 2.86–2.99 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.98 Å) and two longer (3.20 Å) Nd–P bond lengths. There are a spread of Nd–S bond distances ranging from 2.84–2.94 Å. P1- is bonded in a distorted hexagonal planar geometry to four Nd3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd5 trigonal bipyramids.},
doi = {10.17188/1711186},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}