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Title: 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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6297
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; CaCu(GeO3)2; Ca-Cu-Ge-O
OSTI Identifier:
1278968
DOI:
10.17188/1278968

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaCu(GeO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278968.
Persson, Kristin, & Project, Materials. Materials Data on CaCu(GeO3)2 by Materials Project. United States. doi:10.17188/1278968.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaCu(GeO3)2 by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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}
}

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