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Title: Materials Data on Sr5(BiO4)3 by Materials Project

Abstract

Sr5(BiO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to six O atoms to form SrO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of Sr–O bond distances ranging from 2.40–2.45 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the third Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.17 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Bi–O bond distances ranging from 2.09–2.24 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. Theremore » are four shorter (2.27 Å) and two longer (2.29 Å) Bi–O bond lengths. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Bi–O bond distances ranging from 2.10–2.28 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Sr and one Bi atom to form distorted corner-sharing OSr3Bi tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to two Sr and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to four Sr and one Bi atom. In the fourth O site, O is bonded in a 5-coordinate geometry to three Sr and two Bi atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to four Sr and one Bi atom. In the sixth O site, O is bonded to two Sr and two Bi atoms to form distorted corner-sharing OSr2Bi2 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-33444
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; Sr5(BiO4)3; Bi-O-Sr
OSTI Identifier:
1206580
DOI:
10.17188/1206580

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr5(BiO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206580.
Persson, Kristin, & Project, Materials. Materials Data on Sr5(BiO4)3 by Materials Project. United States. doi:10.17188/1206580.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr5(BiO4)3 by Materials Project". United States. doi:10.17188/1206580. https://www.osti.gov/servlets/purl/1206580. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1206580,
title = {Materials Data on Sr5(BiO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr5(BiO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to six O atoms to form SrO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of Sr–O bond distances ranging from 2.40–2.45 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the third Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.17 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Bi–O bond distances ranging from 2.09–2.24 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are four shorter (2.27 Å) and two longer (2.29 Å) Bi–O bond lengths. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Bi–O bond distances ranging from 2.10–2.28 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Sr and one Bi atom to form distorted corner-sharing OSr3Bi tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to two Sr and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to four Sr and one Bi atom. In the fourth O site, O is bonded in a 5-coordinate geometry to three Sr and two Bi atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to four Sr and one Bi atom. In the sixth O site, O is bonded to two Sr and two Bi atoms to form distorted corner-sharing OSr2Bi2 tetrahedra.},
doi = {10.17188/1206580},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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