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Title: Materials Data on Ca2Ga2GeO7 by Materials Project

Abstract

Ca2Ga2GeO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.08 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–3.01 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.89 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. There are sevenmore » inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, one Ga3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa2GaGe tetrahedra. In the second O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa3Ga tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Ga3+, and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-1227514
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; Ca2Ga2GeO7; Ca-Ga-Ge-O
OSTI Identifier:
1677764
DOI:
https://doi.org/10.17188/1677764

Citation Formats

The Materials Project. Materials Data on Ca2Ga2GeO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677764.
The Materials Project. Materials Data on Ca2Ga2GeO7 by Materials Project. United States. doi:https://doi.org/10.17188/1677764
The Materials Project. 2020. "Materials Data on Ca2Ga2GeO7 by Materials Project". United States. doi:https://doi.org/10.17188/1677764. https://www.osti.gov/servlets/purl/1677764. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1677764,
title = {Materials Data on Ca2Ga2GeO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Ga2GeO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.08 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–3.01 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.89 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, one Ga3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa2GaGe tetrahedra. In the second O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa3Ga tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Ga3+, and one Ge4+ atom.},
doi = {10.17188/1677764},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}