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Title: Materials Data on Ca2V3Ni2AgO12 by Materials Project

Abstract

AgCa2Ni2V3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.57 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All V–O bond lengths are 1.75 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. Ag1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.62 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bondedmore » in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Ni2+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Ni2+, and one Ag1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-705890
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; Ca2V3Ni2AgO12; Ag-Ca-Ni-O-V
OSTI Identifier:
1286097
DOI:
https://doi.org/10.17188/1286097

Citation Formats

The Materials Project. Materials Data on Ca2V3Ni2AgO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286097.
The Materials Project. Materials Data on Ca2V3Ni2AgO12 by Materials Project. United States. doi:https://doi.org/10.17188/1286097
The Materials Project. 2020. "Materials Data on Ca2V3Ni2AgO12 by Materials Project". United States. doi:https://doi.org/10.17188/1286097. https://www.osti.gov/servlets/purl/1286097. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286097,
title = {Materials Data on Ca2V3Ni2AgO12 by Materials Project},
author = {The Materials Project},
abstractNote = {AgCa2Ni2V3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.57 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All V–O bond lengths are 1.75 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. Ag1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.62 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Ni2+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Ni2+, and one Ag1+ atom.},
doi = {10.17188/1286097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}