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Title: Materials Data on CaGeO3 by Materials Project

Abstract

CaGeO3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six GeO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.85 Å. In the third 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 2.38–2.71 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CaO6 octahedra andmore » corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ge–O bond distances ranging from 1.73–1.84 Å. There are nine 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 distorted edge-sharing OCa3Ge 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 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Ge4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-776086
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; CaGeO3; Ca-Ge-O
OSTI Identifier:
1304124
DOI:
https://doi.org/10.17188/1304124

Citation Formats

The Materials Project. Materials Data on CaGeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304124.
The Materials Project. Materials Data on CaGeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1304124
The Materials Project. 2020. "Materials Data on CaGeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1304124. https://www.osti.gov/servlets/purl/1304124. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1304124,
title = {Materials Data on CaGeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaGeO3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six GeO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.85 Å. In the third 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 2.38–2.71 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ge–O bond distances ranging from 1.73–1.84 Å. There are nine 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 distorted edge-sharing OCa3Ge 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 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Ge4+ atoms.},
doi = {10.17188/1304124},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}