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Title: Materials Data on CaGeO3 by Materials Project

Abstract

CaGeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.82 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OCa3Ge tetrahedra. In the third O2- site,more » O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms.« less

Publication Date:
Other Number(s):
mp-776074
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; CaGeO3; Ca-Ge-O
OSTI Identifier:
1304118
DOI:
https://doi.org/10.17188/1304118

Citation Formats

The Materials Project. Materials Data on CaGeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304118.
The Materials Project. Materials Data on CaGeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1304118
The Materials Project. 2020. "Materials Data on CaGeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1304118. https://www.osti.gov/servlets/purl/1304118. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1304118,
title = {Materials Data on CaGeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaGeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.82 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OCa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms.},
doi = {10.17188/1304118},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}