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Title: Materials Data on V2Ni(PO5)2 by Materials Project

Abstract

V2Ni(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one V2Ni(PO5)2 sheet oriented in the (1, 0, 0) direction. V4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.09 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.52 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In themore » fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-646579
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; V2Ni(PO5)2; Ni-O-P-V
OSTI Identifier:
1280637
DOI:
https://doi.org/10.17188/1280637

Citation Formats

The Materials Project. Materials Data on V2Ni(PO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280637.
The Materials Project. Materials Data on V2Ni(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1280637
The Materials Project. 2020. "Materials Data on V2Ni(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1280637. https://www.osti.gov/servlets/purl/1280637. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1280637,
title = {Materials Data on V2Ni(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V2Ni(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one V2Ni(PO5)2 sheet oriented in the (1, 0, 0) direction. V4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.09 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.52 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom.},
doi = {10.17188/1280637},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}