DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaSr3Lu2(BiO6)2 by Materials Project

Abstract

BaSr3Lu2(BiO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.31 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are two shorter (2.18 Å) and four longer (2.20 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share cornersmore » with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Lu–O bond distances ranging from 2.18–2.23 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Bi–O bond distances ranging from 2.13–2.15 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Bi–O bond distances ranging from 2.13–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Lu3+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Lu3+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Lu3+, and one Bi5+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+, one Lu3+, and one Bi5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom.« less

Publication Date:
Other Number(s):
mp-1227748
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; BaSr3Lu2(BiO6)2; Ba-Bi-Lu-O-Sr
OSTI Identifier:
1699326
DOI:
https://doi.org/10.17188/1699326

Citation Formats

The Materials Project. Materials Data on BaSr3Lu2(BiO6)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1699326.
The Materials Project. Materials Data on BaSr3Lu2(BiO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1699326
The Materials Project. 2019. "Materials Data on BaSr3Lu2(BiO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1699326. https://www.osti.gov/servlets/purl/1699326. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1699326,
title = {Materials Data on BaSr3Lu2(BiO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSr3Lu2(BiO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.31 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are two shorter (2.18 Å) and four longer (2.20 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Lu–O bond distances ranging from 2.18–2.23 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Bi–O bond distances ranging from 2.13–2.15 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Bi–O bond distances ranging from 2.13–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Lu3+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Lu3+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Lu3+, and one Bi5+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+, one Lu3+, and one Bi5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom.},
doi = {10.17188/1699326},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}