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Title: Materials Data on NaEr(PS3)2 by Materials Project

Abstract

NaEr(PS3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.89–3.16 Å. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.76–3.14 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.04 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Er3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one P4+ atom. In the fourth S2- site, S2- is bonded inmore » a 4-coordinate geometry to one Na1+, two equivalent Er3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Er3+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Er3+, and one P4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-12384
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; NaEr(PS3)2; Er-Na-P-S
OSTI Identifier:
1188744
DOI:
10.17188/1188744

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaEr(PS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188744.
Persson, Kristin, & Project, Materials. Materials Data on NaEr(PS3)2 by Materials Project. United States. doi:10.17188/1188744.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaEr(PS3)2 by Materials Project". United States. doi:10.17188/1188744. https://www.osti.gov/servlets/purl/1188744. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1188744,
title = {Materials Data on NaEr(PS3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaEr(PS3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.89–3.16 Å. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.76–3.14 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.04 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Er3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Er3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Er3+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Er3+, and one P4+ atom.},
doi = {10.17188/1188744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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