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Title: Materials Data on NaCr(SO4)2 by Materials Project

Abstract

NaCr(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.59 Å) and four longer (2.66 Å) Na–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.02 Å) Cr–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom.

Publication Date:
Other Number(s):
mp-1210195
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; NaCr(SO4)2; Cr-Na-O-S
OSTI Identifier:
1676652
DOI:
https://doi.org/10.17188/1676652

Citation Formats

The Materials Project. Materials Data on NaCr(SO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676652.
The Materials Project. Materials Data on NaCr(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1676652
The Materials Project. 2019. "Materials Data on NaCr(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1676652. https://www.osti.gov/servlets/purl/1676652. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676652,
title = {Materials Data on NaCr(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCr(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.59 Å) and four longer (2.66 Å) Na–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.02 Å) Cr–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom.},
doi = {10.17188/1676652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}