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Title: Materials Data on Ba6Bi6O17 by Materials Project

Abstract

Ba6Bi6O17 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent BiO6 octahedra, and faces with four equivalent BiO5 square pyramids. There are a spread of Ba–O bond distances ranging from 3.15–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.21 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with seven equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with six equivalent BiO6 octahedra, and faces with two equivalent BiO5 square pyramids. There are a spread of Ba–O bond distances ranging from 3.11–3.20 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (3.07 Å) and two longer (3.19 Å) Ba–O bond lengths. There are two inequivalent Bi+3.67+ sites. In the first Bi+3.67+more » site, Bi+3.67+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with four equivalent BiO6 octahedra, a cornercorner with one BiO5 square pyramid, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.19 Å) and four longer (2.25 Å) Bi–O bond lengths. In the second Bi+3.67+ site, Bi+3.67+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, corners with two equivalent BiO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Bi–O bond distances ranging from 2.16–2.25 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Bi+3.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Bi+3.67+ atoms to form a mixture of distorted corner and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.67+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two equivalent Bi+3.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.« less

Publication Date:
Other Number(s):
mp-758088
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; Ba6Bi6O17; Ba-Bi-O
OSTI Identifier:
1290980
DOI:
10.17188/1290980

Citation Formats

The Materials Project. Materials Data on Ba6Bi6O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290980.
The Materials Project. Materials Data on Ba6Bi6O17 by Materials Project. United States. doi:10.17188/1290980.
The Materials Project. 2020. "Materials Data on Ba6Bi6O17 by Materials Project". United States. doi:10.17188/1290980. https://www.osti.gov/servlets/purl/1290980. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290980,
title = {Materials Data on Ba6Bi6O17 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Bi6O17 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent BiO6 octahedra, and faces with four equivalent BiO5 square pyramids. There are a spread of Ba–O bond distances ranging from 3.15–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.21 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with seven equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with six equivalent BiO6 octahedra, and faces with two equivalent BiO5 square pyramids. There are a spread of Ba–O bond distances ranging from 3.11–3.20 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (3.07 Å) and two longer (3.19 Å) Ba–O bond lengths. There are two inequivalent Bi+3.67+ sites. In the first Bi+3.67+ site, Bi+3.67+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with four equivalent BiO6 octahedra, a cornercorner with one BiO5 square pyramid, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.19 Å) and four longer (2.25 Å) Bi–O bond lengths. In the second Bi+3.67+ site, Bi+3.67+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, corners with two equivalent BiO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Bi–O bond distances ranging from 2.16–2.25 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Bi+3.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Bi+3.67+ atoms to form a mixture of distorted corner and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.67+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two equivalent Bi+3.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.},
doi = {10.17188/1290980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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