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Title: Materials Data on Ba2VP2O11 by Materials Project

Abstract

Ba2VP2O11 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.16 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.26 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eleven inequivalent O sites. In the first O site, O is bondedmore » in a single-bond geometry to two equivalent Ba and one V atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one V atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one V, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ba, one V, and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one V, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Ba atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-863298
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; Ba2VP2O11; Ba-O-P-V
OSTI Identifier:
1309825
DOI:
https://doi.org/10.17188/1309825

Citation Formats

The Materials Project. Materials Data on Ba2VP2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1309825.
The Materials Project. Materials Data on Ba2VP2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1309825
The Materials Project. 2020. "Materials Data on Ba2VP2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1309825. https://www.osti.gov/servlets/purl/1309825. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1309825,
title = {Materials Data on Ba2VP2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2VP2O11 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.16 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.26 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Ba and one V atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one V atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one V, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ba, one V, and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one V, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Ba atoms.},
doi = {10.17188/1309825},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}