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Title: Materials Data on BaSrV4(NiO4)4 by Materials Project

Abstract

BaSrV4(NiO4)4 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent VO4 tetrahedra, edges with four equivalent VO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, and faces with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ba–O bond distances ranging from 2.78–3.10 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent VO4 tetrahedra, edges with four equivalent VO4 tetrahedra, faces with two equivalent SrO12 cuboctahedra, and faces with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sr–O bond distances ranging from 2.71–3.08 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one SrO12 cuboctahedra, corners with six NiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of V–O bond distances ranging from 1.73–1.77more » Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with six equivalent VO4 tetrahedra, edges with two equivalent NiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six equivalent VO4 tetrahedra, edges with two equivalent NiO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one V5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and two Ni2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227604
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; BaSrV4(NiO4)4; Ba-Ni-O-Sr-V
OSTI Identifier:
1666692
DOI:
https://doi.org/10.17188/1666692

Citation Formats

The Materials Project. Materials Data on BaSrV4(NiO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666692.
The Materials Project. Materials Data on BaSrV4(NiO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1666692
The Materials Project. 2020. "Materials Data on BaSrV4(NiO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1666692. https://www.osti.gov/servlets/purl/1666692. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1666692,
title = {Materials Data on BaSrV4(NiO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSrV4(NiO4)4 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent VO4 tetrahedra, edges with four equivalent VO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, and faces with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ba–O bond distances ranging from 2.78–3.10 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent VO4 tetrahedra, edges with four equivalent VO4 tetrahedra, faces with two equivalent SrO12 cuboctahedra, and faces with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sr–O bond distances ranging from 2.71–3.08 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one SrO12 cuboctahedra, corners with six NiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with six equivalent VO4 tetrahedra, edges with two equivalent NiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six equivalent VO4 tetrahedra, edges with two equivalent NiO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one V5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and two Ni2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms.},
doi = {10.17188/1666692},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}