U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu6Bi(AsO7)3 by Materials Project
Abstract
(Cu6Bi(AsO6)3)2(O2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six water molecules and one Cu6Bi(AsO6)3 framework. In the Cu6Bi(AsO6)3 framework, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.81–2.34 Å. Bi is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.41 Å) and three longer (2.73 Å) Bi–O bond lengths. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six equivalent CuO5 square pyramids. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one As atom. In the third O site, O is bonded in a 3-coordinate geometry to one Cu, one Bi, and one As atom. In the fourth O site, O is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1213474
- 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; Cu6Bi(AsO7)3; As-Bi-Cu-O
- OSTI Identifier:
- 1746359
- DOI:
- https://doi.org/10.17188/1746359
Citation Formats
The Materials Project. Materials Data on Cu6Bi(AsO7)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1746359.
The Materials Project. Materials Data on Cu6Bi(AsO7)3 by Materials Project. United States. doi:https://doi.org/10.17188/1746359
The Materials Project. 2020.
"Materials Data on Cu6Bi(AsO7)3 by Materials Project". United States. doi:https://doi.org/10.17188/1746359. https://www.osti.gov/servlets/purl/1746359. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746359,
title = {Materials Data on Cu6Bi(AsO7)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(Cu6Bi(AsO6)3)2(O2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six water molecules and one Cu6Bi(AsO6)3 framework. In the Cu6Bi(AsO6)3 framework, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.81–2.34 Å. Bi is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.41 Å) and three longer (2.73 Å) Bi–O bond lengths. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six equivalent CuO5 square pyramids. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one As atom. In the third O site, O is bonded in a 3-coordinate geometry to one Cu, one Bi, and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one As atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Cu and one Bi atom.},
doi = {10.17188/1746359},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}