U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaCu(GeO3)2 by Materials Project
Abstract
CaCuGe2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.75 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.29 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu2+, and one Ge4+ atom. In the third O2- site, O2- is bonded to one Ca2+, two equivalent Cu2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCaCu2Ge tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-6297
- 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; CaCu(GeO3)2; Ca-Cu-Ge-O
- OSTI Identifier:
- 1278968
- DOI:
- https://doi.org/10.17188/1278968
Citation Formats
The Materials Project. Materials Data on CaCu(GeO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278968.
The Materials Project. Materials Data on CaCu(GeO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1278968
The Materials Project. 2020.
"Materials Data on CaCu(GeO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1278968. https://www.osti.gov/servlets/purl/1278968. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1278968,
title = {Materials Data on CaCu(GeO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCuGe2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.75 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.29 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu2+, and one Ge4+ atom. In the third O2- site, O2- is bonded to one Ca2+, two equivalent Cu2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCaCu2Ge tetrahedra.},
doi = {10.17188/1278968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}