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Title: Materials Data on VZnP2O7 by Materials Project

Abstract

VZnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 2.08–2.37 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.56 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 three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degreesmore » geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V2+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mvc-5556
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; VZnP2O7; O-P-V-Zn
OSTI Identifier:
1321409
DOI:
https://doi.org/10.17188/1321409

Citation Formats

The Materials Project. Materials Data on VZnP2O7 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1321409.
The Materials Project. Materials Data on VZnP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1321409
The Materials Project. 2014. "Materials Data on VZnP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1321409. https://www.osti.gov/servlets/purl/1321409. Pub date:Tue Sep 30 00:00:00 EDT 2014
@article{osti_1321409,
title = {Materials Data on VZnP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {VZnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 2.08–2.37 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.56 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 three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V2+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom.},
doi = {10.17188/1321409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}