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Title: Materials Data on CaGeO3 by Materials Project

Abstract

CaGeO3 is Esseneite-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first 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 2.35–2.75 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six GeO4 tetrahedra. There are four shorter (2.31 Å) and two longer (2.32 Å) Ca–O bond lengths. 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 2.38–2.68 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.91–1.99 Å. In the second 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 equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Ge–O bond distances ranging from 1.75–1.85more » Å. In the third Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. All Ge–O bond lengths are 1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ge–O bond lengths are 1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted OCa3Ge trigonal pyramids that share corners with two equivalent OCa2Ge2 tetrahedra, corners with three equivalent OCa3Ge trigonal pyramids, and an edgeedge with one OCa3Ge trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. 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 to two equivalent Ca2+ and two Ge4+ atoms to form distorted OCa2Ge2 tetrahedra that share corners with three equivalent OCa2Ge2 tetrahedra and corners with two equivalent OCa3Ge trigonal pyramids. 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 4-coordinate geometry to two Ca2+ and two Ge4+ atoms.« less

Publication Date:
Other Number(s):
mp-554549
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:
1267948
DOI:
10.17188/1267948

Citation Formats

The Materials Project. Materials Data on CaGeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267948.
The Materials Project. Materials Data on CaGeO3 by Materials Project. United States. doi:10.17188/1267948.
The Materials Project. 2020. "Materials Data on CaGeO3 by Materials Project". United States. doi:10.17188/1267948. https://www.osti.gov/servlets/purl/1267948. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1267948,
title = {Materials Data on CaGeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaGeO3 is Esseneite-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first 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 2.35–2.75 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six GeO4 tetrahedra. There are four shorter (2.31 Å) and two longer (2.32 Å) Ca–O bond lengths. 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 2.38–2.68 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.91–1.99 Å. In the second 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 equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Ge–O bond distances ranging from 1.75–1.85 Å. In the third Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. All Ge–O bond lengths are 1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ge–O bond lengths are 1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted OCa3Ge trigonal pyramids that share corners with two equivalent OCa2Ge2 tetrahedra, corners with three equivalent OCa3Ge trigonal pyramids, and an edgeedge with one OCa3Ge trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. 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 to two equivalent Ca2+ and two Ge4+ atoms to form distorted OCa2Ge2 tetrahedra that share corners with three equivalent OCa2Ge2 tetrahedra and corners with two equivalent OCa3Ge trigonal pyramids. 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 4-coordinate geometry to two Ca2+ and two Ge4+ atoms.},
doi = {10.17188/1267948},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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