Materials Data on CaGaBiB2O7 by Materials Project
Abstract
CaGaBBiO6BO crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional and consists of four boron monoxide molecules and one CaGaBBiO6 framework. In the CaGaBBiO6 framework, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Ca–O bond distances ranging from 2.24–2.66 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Ga–O bond lengths are 1.91 Å. In the second Ga3+ site, Ga3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ga–O bond lengths are 1.89 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with two equivalent CaO6 octahedra. Themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-698605
- 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; CaGaBiB2O7; B-Bi-Ca-Ga-O
- OSTI Identifier:
- 1285392
- DOI:
- https://doi.org/10.17188/1285392
Citation Formats
The Materials Project. Materials Data on CaGaBiB2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285392.
The Materials Project. Materials Data on CaGaBiB2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1285392
The Materials Project. 2020.
"Materials Data on CaGaBiB2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1285392. https://www.osti.gov/servlets/purl/1285392. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1285392,
title = {Materials Data on CaGaBiB2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaGaBBiO6BO crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional and consists of four boron monoxide molecules and one CaGaBBiO6 framework. In the CaGaBBiO6 framework, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Ca–O bond distances ranging from 2.24–2.66 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Ga–O bond lengths are 1.91 Å. In the second Ga3+ site, Ga3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ga–O bond lengths are 1.89 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. Bi3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ga3+, one Bi3+, and one O2- atom. The O–O bond length is 1.59 Å. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms.},
doi = {10.17188/1285392},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}