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Title: Materials Data on Ca2Sb2O7 by Materials Project

Abstract

Ca2Sb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.74 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, and edges with six SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–O bond distances ranging from 2.27–2.83 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There is four shorter (1.99 Å) and two longer (2.00 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with four equivalent SbO6 octahedra, and edgesmore » with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are two shorter (1.99 Å) and four longer (2.03 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCa3Sb tetrahedra.« less

Publication Date:
Other Number(s):
mp-16280
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; Ca2Sb2O7; Ca-O-Sb
OSTI Identifier:
1191754
DOI:
10.17188/1191754

Citation Formats

The Materials Project. Materials Data on Ca2Sb2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191754.
The Materials Project. Materials Data on Ca2Sb2O7 by Materials Project. United States. doi:10.17188/1191754.
The Materials Project. 2020. "Materials Data on Ca2Sb2O7 by Materials Project". United States. doi:10.17188/1191754. https://www.osti.gov/servlets/purl/1191754. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1191754,
title = {Materials Data on Ca2Sb2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Sb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.74 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, and edges with six SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–O bond distances ranging from 2.27–2.83 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There is four shorter (1.99 Å) and two longer (2.00 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with four equivalent SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are two shorter (1.99 Å) and four longer (2.03 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCa3Sb tetrahedra.},
doi = {10.17188/1191754},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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