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Title: Materials Data on Ba3(SbO3)2 by Materials Project

Abstract

Ba3(SbO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.71 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–1.99 Å. In the second Sb3+ site, Sb3+ ismore » bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 1.98 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.95 Å) and two longer (1.98 Å) Sb–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the sixth O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form distorted edge-sharing OBa3Sb tetrahedra. In the seventh O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one Sb3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-31238
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; Ba3(SbO3)2; Ba-O-Sb
OSTI Identifier:
1205528
DOI:
https://doi.org/10.17188/1205528

Citation Formats

The Materials Project. Materials Data on Ba3(SbO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205528.
The Materials Project. Materials Data on Ba3(SbO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1205528
The Materials Project. 2020. "Materials Data on Ba3(SbO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1205528. https://www.osti.gov/servlets/purl/1205528. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1205528,
title = {Materials Data on Ba3(SbO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3(SbO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.71 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–1.99 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 1.98 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.95 Å) and two longer (1.98 Å) Sb–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the sixth O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form distorted edge-sharing OBa3Sb tetrahedra. In the seventh O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one Sb3+ atom.},
doi = {10.17188/1205528},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}