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Title: Materials Data on CaGe2O5 by Materials Project

Abstract

CaGe2O5 crystallizes in the orthorhombic Pbam 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 2.34–2.57 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent GeO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ge–O bond distances ranging from 1.85–1.90 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent GeO6 octahedra. There is four shorter (1.91 Å) and two longer (1.97 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ge2 trigonal pyramids. In the third O2- site, O2-more » is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ge4+ atoms.« less

Publication Date:
Other Number(s):
mp-4279
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; CaGe2O5; Ca-Ge-O
OSTI Identifier:
1208027
DOI:
https://doi.org/10.17188/1208027

Citation Formats

The Materials Project. Materials Data on CaGe2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208027.
The Materials Project. Materials Data on CaGe2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1208027
The Materials Project. 2020. "Materials Data on CaGe2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1208027. https://www.osti.gov/servlets/purl/1208027. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1208027,
title = {Materials Data on CaGe2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaGe2O5 crystallizes in the orthorhombic Pbam 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 2.34–2.57 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent GeO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ge–O bond distances ranging from 1.85–1.90 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent GeO6 octahedra. There is four shorter (1.91 Å) and two longer (1.97 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ge2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ge4+ atoms.},
doi = {10.17188/1208027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}