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Title: Materials Data on Na3Cr(BO3)2 by Materials Project

Abstract

Na3Cr(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.73 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.42 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one NaO5 trigonal bipyramid and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.01–2.18 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41more » Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Cr3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Cr3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cr3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-773526
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; Na3Cr(BO3)2; B-Cr-Na-O
OSTI Identifier:
1301938
DOI:
10.17188/1301938

Citation Formats

The Materials Project. Materials Data on Na3Cr(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301938.
The Materials Project. Materials Data on Na3Cr(BO3)2 by Materials Project. United States. doi:10.17188/1301938.
The Materials Project. 2020. "Materials Data on Na3Cr(BO3)2 by Materials Project". United States. doi:10.17188/1301938. https://www.osti.gov/servlets/purl/1301938. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301938,
title = {Materials Data on Na3Cr(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Cr(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.73 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.42 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one NaO5 trigonal bipyramid and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.01–2.18 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Cr3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Cr3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cr3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one B3+ atom.},
doi = {10.17188/1301938},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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