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Title: Materials Data on Na3Cr2(PO4)3 by Materials Project

Abstract

Na3Cr2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. All P–O bond lengths are 1.55 Å. There are sixmore » inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Cr3+, and one P5+ atom to form distorted corner-sharing ONa3CrP trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Cr3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1221294
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; Na3Cr2(PO4)3; Cr-Na-O-P
OSTI Identifier:
1687471
DOI:
https://doi.org/10.17188/1687471

Citation Formats

The Materials Project. Materials Data on Na3Cr2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687471.
The Materials Project. Materials Data on Na3Cr2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1687471
The Materials Project. 2020. "Materials Data on Na3Cr2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1687471. https://www.osti.gov/servlets/purl/1687471. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1687471,
title = {Materials Data on Na3Cr2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Cr2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. All P–O bond lengths are 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Cr3+, and one P5+ atom to form distorted corner-sharing ONa3CrP trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Cr3+, and one P5+ atom.},
doi = {10.17188/1687471},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}