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Title: Materials Data on Sr2Sb2O7 by Materials Project

Abstract

Sr2Sb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.86 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with two equivalent SrO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, and edges with six SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sr–O bond distances ranging from 2.40–2.89 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 SrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SrO8 hexagonal bipyramids, corners with four equivalent SbO6 octahedra, and edgesmore » with two equivalent SrO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are two shorter (1.96 Å) and four longer (2.06 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 Sr2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to three Sr2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OSr3Sb tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4103
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; Sr2Sb2O7; O-Sb-Sr
OSTI Identifier:
1207853
DOI:
10.17188/1207853

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr2Sb2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207853.
Persson, Kristin, & Project, Materials. Materials Data on Sr2Sb2O7 by Materials Project. United States. doi:10.17188/1207853.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr2Sb2O7 by Materials Project". United States. doi:10.17188/1207853. https://www.osti.gov/servlets/purl/1207853. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1207853,
title = {Materials Data on Sr2Sb2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr2Sb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.86 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with two equivalent SrO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, and edges with six SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sr–O bond distances ranging from 2.40–2.89 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 SrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SrO8 hexagonal bipyramids, corners with four equivalent SbO6 octahedra, and edges with two equivalent SrO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are two shorter (1.96 Å) and four longer (2.06 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 Sr2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to three Sr2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OSr3Sb tetrahedra.},
doi = {10.17188/1207853},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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