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Title: Materials Data on NaVPCO7 by Materials Project

Abstract

NaVCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.80 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+, one V4+, and one C4+ atom.more » In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-769564
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; NaVPCO7; C-Na-O-P-V
OSTI Identifier:
1298898
DOI:
10.17188/1298898

Citation Formats

The Materials Project. Materials Data on NaVPCO7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1298898.
The Materials Project. Materials Data on NaVPCO7 by Materials Project. United States. doi:10.17188/1298898.
The Materials Project. 2017. "Materials Data on NaVPCO7 by Materials Project". United States. doi:10.17188/1298898. https://www.osti.gov/servlets/purl/1298898. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1298898,
title = {Materials Data on NaVPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaVCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.80 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+, one V4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.},
doi = {10.17188/1298898},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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