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Title: Materials Data on Na2CrPCO7 by Materials Project

Abstract

Na2CrCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.69 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.32 Å) C–O bond length. 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 41–51°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cr3+, andmore » one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent 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-769616
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; Na2CrPCO7; C-Cr-Na-O-P
OSTI Identifier:
1298952
DOI:
10.17188/1298952

Citation Formats

The Materials Project. Materials Data on Na2CrPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298952.
The Materials Project. Materials Data on Na2CrPCO7 by Materials Project. United States. doi:10.17188/1298952.
The Materials Project. 2020. "Materials Data on Na2CrPCO7 by Materials Project". United States. doi:10.17188/1298952. https://www.osti.gov/servlets/purl/1298952. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1298952,
title = {Materials Data on Na2CrPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2CrCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.69 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.32 Å) C–O bond length. 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 41–51°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent 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 = {10.17188/1298952},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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