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Title: Materials Data on ScV(SeO4)2 by Materials Project

Abstract

ScV(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.02–2.24 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.23 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 are a spread of Se–O bond distances ranging from 1.70–1.79 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+, one V5+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in amore » linear geometry to one Sc3+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Sc3+, one V5+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se4+ atom.« less

Publication Date:
Other Number(s):
mp-1200926
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; ScV(SeO4)2; O-Sc-Se-V
OSTI Identifier:
1751468
DOI:
https://doi.org/10.17188/1751468

Citation Formats

The Materials Project. Materials Data on ScV(SeO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751468.
The Materials Project. Materials Data on ScV(SeO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1751468
The Materials Project. 2020. "Materials Data on ScV(SeO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1751468. https://www.osti.gov/servlets/purl/1751468. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751468,
title = {Materials Data on ScV(SeO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ScV(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.02–2.24 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.23 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 are a spread of Se–O bond distances ranging from 1.70–1.79 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+, one V5+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Sc3+, one V5+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se4+ atom.},
doi = {10.17188/1751468},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}