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Title: Materials Data on TaGaBi2O7 by Materials Project

Abstract

Bi2GaTaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ta–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are two shorter (2.02 Å) and four longer (2.06 Å) Ga–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids, edges with two equivalent GaO6 octahedra, and edges with four equivalent TaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.63 Å. In the second Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with sixmore » BiO8 hexagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ga3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one Ga3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1217939
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; TaGaBi2O7; Bi-Ga-O-Ta
OSTI Identifier:
1724901
DOI:
https://doi.org/10.17188/1724901

Citation Formats

The Materials Project. Materials Data on TaGaBi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724901.
The Materials Project. Materials Data on TaGaBi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1724901
The Materials Project. 2020. "Materials Data on TaGaBi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1724901. https://www.osti.gov/servlets/purl/1724901. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1724901,
title = {Materials Data on TaGaBi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi2GaTaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ta–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are two shorter (2.02 Å) and four longer (2.06 Å) Ga–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids, edges with two equivalent GaO6 octahedra, and edges with four equivalent TaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.63 Å. In the second Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ga3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one Ga3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra.},
doi = {10.17188/1724901},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}