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Title: Materials Data on Na3V2P2O8F3 by Materials Project

Abstract

Na3V2(PO4)2F3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.43 Å) and two longer (2.68 Å) Na–O bond lengths. There are two shorter (2.48 Å) and one longer (2.61 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.42 Å) and two longer (2.95 Å) Na–O bond lengths. There are two shorter (2.42 Å) and one longer (2.75 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.44 Å) and two longer (2.51 Å) Na–O bond lengths. There are one shorter (2.47 Å) and two longer (2.48 Å) Na–F bond lengths. V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share a cornercorner with one VO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–Omore » bond distances ranging from 1.99–2.07 Å. Both V–F bond lengths are 2.02 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 VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three Na1+ and two equivalent V3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-694937
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; Na3V2P2O8F3; F-Na-O-P-V
OSTI Identifier:
1284734
DOI:
10.17188/1284734

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3V2P2O8F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284734.
Persson, Kristin, & Project, Materials. Materials Data on Na3V2P2O8F3 by Materials Project. United States. doi:10.17188/1284734.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na3V2P2O8F3 by Materials Project". United States. doi:10.17188/1284734. https://www.osti.gov/servlets/purl/1284734. Pub date:Mon Jun 01 00:00:00 EDT 2020
@article{osti_1284734,
title = {Materials Data on Na3V2P2O8F3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3V2(PO4)2F3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.43 Å) and two longer (2.68 Å) Na–O bond lengths. There are two shorter (2.48 Å) and one longer (2.61 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.42 Å) and two longer (2.95 Å) Na–O bond lengths. There are two shorter (2.42 Å) and one longer (2.75 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.44 Å) and two longer (2.51 Å) Na–O bond lengths. There are one shorter (2.47 Å) and two longer (2.48 Å) Na–F bond lengths. V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share a cornercorner with one VO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 1.99–2.07 Å. Both V–F bond lengths are 2.02 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 VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three Na1+ and two equivalent V3+ atoms.},
doi = {10.17188/1284734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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