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Title: Materials Data on V2PH10C2N2O8F by Materials Project

Abstract

V2PO8F(CH3NH2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of eight methylammonium molecules and one V2PO8F framework. In the V2PO8F framework, there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.63–2.08 Å. The V–F bond length is 2.49 Å. In the second V4+ site, V4+ is bonded to four O2- and one F1- atom to form distorted VO4F trigonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. The V–F bond length is 1.93 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO4F trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded inmore » a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. F1- is bonded in a distorted single-bond geometry to two V4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-744631
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; V2PH10C2N2O8F; C-F-H-N-O-P-V
OSTI Identifier:
1288291
DOI:
https://doi.org/10.17188/1288291

Citation Formats

The Materials Project. Materials Data on V2PH10C2N2O8F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288291.
The Materials Project. Materials Data on V2PH10C2N2O8F by Materials Project. United States. doi:https://doi.org/10.17188/1288291
The Materials Project. 2020. "Materials Data on V2PH10C2N2O8F by Materials Project". United States. doi:https://doi.org/10.17188/1288291. https://www.osti.gov/servlets/purl/1288291. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1288291,
title = {Materials Data on V2PH10C2N2O8F by Materials Project},
author = {The Materials Project},
abstractNote = {V2PO8F(CH3NH2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of eight methylammonium molecules and one V2PO8F framework. In the V2PO8F framework, there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.63–2.08 Å. The V–F bond length is 2.49 Å. In the second V4+ site, V4+ is bonded to four O2- and one F1- atom to form distorted VO4F trigonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. The V–F bond length is 1.93 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO4F trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. F1- is bonded in a distorted single-bond geometry to two V4+ atoms.},
doi = {10.17188/1288291},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}