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Title: Materials Data on TaBi4ClO8 by Materials Project

Abstract

Bi4TaO8Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (2.02 Å) Ta–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.83 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.24 Å. All Bi–Cl bond lengths are 3.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.

Publication Date:
Other Number(s):
mp-558314
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; TaBi4ClO8; Bi-Cl-O-Ta
OSTI Identifier:
1270276
DOI:
https://doi.org/10.17188/1270276

Citation Formats

The Materials Project. Materials Data on TaBi4ClO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270276.
The Materials Project. Materials Data on TaBi4ClO8 by Materials Project. United States. doi:https://doi.org/10.17188/1270276
The Materials Project. 2020. "Materials Data on TaBi4ClO8 by Materials Project". United States. doi:https://doi.org/10.17188/1270276. https://www.osti.gov/servlets/purl/1270276. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270276,
title = {Materials Data on TaBi4ClO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi4TaO8Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (2.02 Å) Ta–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.83 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.24 Å. All Bi–Cl bond lengths are 3.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.},
doi = {10.17188/1270276},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}