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Title: Materials Data on Cu2Bi3Sb3O14 by Materials Project

Abstract

Cu2Bi3Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.93 Å) and six longer (2.67 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. All Cu–O bond lengths are 2.07 Å. Bi3+ is bonded to eight O2- atoms to form BiO8 hexagonal bipyramids that share edges with four equivalent BiO8 hexagonal bipyramids, edges with two equivalent CuO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.39–2.56 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are two shorter (1.98 Å) and four longer (2.03 Å) Sb–O bond lengths. There are threemore » inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three equivalent Bi3+ atoms to form distorted corner-sharing OCuBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, one Bi3+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, two equivalent Bi3+, and one Sb5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1225851
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; Cu2Bi3Sb3O14; Bi-Cu-O-Sb
OSTI Identifier:
1705510
DOI:
https://doi.org/10.17188/1705510

Citation Formats

The Materials Project. Materials Data on Cu2Bi3Sb3O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705510.
The Materials Project. Materials Data on Cu2Bi3Sb3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1705510
The Materials Project. 2020. "Materials Data on Cu2Bi3Sb3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1705510. https://www.osti.gov/servlets/purl/1705510. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705510,
title = {Materials Data on Cu2Bi3Sb3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2Bi3Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.93 Å) and six longer (2.67 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. All Cu–O bond lengths are 2.07 Å. Bi3+ is bonded to eight O2- atoms to form BiO8 hexagonal bipyramids that share edges with four equivalent BiO8 hexagonal bipyramids, edges with two equivalent CuO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.39–2.56 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are two shorter (1.98 Å) and four longer (2.03 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three equivalent Bi3+ atoms to form distorted corner-sharing OCuBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, one Bi3+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, two equivalent Bi3+, and one Sb5+ atom.},
doi = {10.17188/1705510},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}