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Title: Materials Data on SrCaV2O6 by Materials Project

Abstract

SrCaV2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.06 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.09 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and twomore » equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent V4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1218467
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; SrCaV2O6; Ca-O-Sr-V
OSTI Identifier:
1680556
DOI:
https://doi.org/10.17188/1680556

Citation Formats

The Materials Project. Materials Data on SrCaV2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680556.
The Materials Project. Materials Data on SrCaV2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1680556
The Materials Project. 2020. "Materials Data on SrCaV2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1680556. https://www.osti.gov/servlets/purl/1680556. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1680556,
title = {Materials Data on SrCaV2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCaV2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.06 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.09 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent V4+ atoms.},
doi = {10.17188/1680556},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}