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Title: Materials Data on NaSc(SeO3)2 by Materials Project

Abstract

NaSc(SeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.94 Å. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded to twomore » equivalent Na1+, one Sc3+, and one Se4+ atom to form a mixture of distorted corner and edge-sharing ONa2ScSe tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1194561
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; NaSc(SeO3)2; Na-O-Sc-Se
OSTI Identifier:
1679148
DOI:
https://doi.org/10.17188/1679148

Citation Formats

The Materials Project. Materials Data on NaSc(SeO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679148.
The Materials Project. Materials Data on NaSc(SeO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1679148
The Materials Project. 2020. "Materials Data on NaSc(SeO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1679148. https://www.osti.gov/servlets/purl/1679148. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1679148,
title = {Materials Data on NaSc(SeO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaSc(SeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.94 Å. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Na1+, one Sc3+, and one Se4+ atom to form a mixture of distorted corner and edge-sharing ONa2ScSe tetrahedra.},
doi = {10.17188/1679148},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}