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Title: Materials Data on NaCe(PSe3)2 by Materials Project

Abstract

NaCe(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.12–3.59 Å. Ce3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.06–3.48 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.21 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ce3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ce3+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ce3+, and one P4+ atom. In the fourth Se2-more » site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ce3+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ce3+, and one P4+ atom.« less

Publication Date:
Other Number(s):
mp-569618
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; NaCe(PSe3)2; Ce-Na-P-Se
OSTI Identifier:
1275184
DOI:
10.17188/1275184

Citation Formats

The Materials Project. Materials Data on NaCe(PSe3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275184.
The Materials Project. Materials Data on NaCe(PSe3)2 by Materials Project. United States. doi:10.17188/1275184.
The Materials Project. 2020. "Materials Data on NaCe(PSe3)2 by Materials Project". United States. doi:10.17188/1275184. https://www.osti.gov/servlets/purl/1275184. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1275184,
title = {Materials Data on NaCe(PSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCe(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.12–3.59 Å. Ce3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.06–3.48 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.21 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ce3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ce3+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ce3+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ce3+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ce3+, and one P4+ atom.},
doi = {10.17188/1275184},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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