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Title: Materials Data on CaGe2O5 by Materials Project

Abstract

CaGe2O5 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.30–2.90 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 2.30–2.93 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.85–2.00 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is twomore » shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.86–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. 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 distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Ge4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ge2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ca2+ and two Ge4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ge2 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-554678
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; CaGe2O5; Ca-Ge-O
OSTI Identifier:
1268033
DOI:
https://doi.org/10.17188/1268033

Citation Formats

The Materials Project. Materials Data on CaGe2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268033.
The Materials Project. Materials Data on CaGe2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1268033
The Materials Project. 2020. "Materials Data on CaGe2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1268033. https://www.osti.gov/servlets/purl/1268033. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1268033,
title = {Materials Data on CaGe2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaGe2O5 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.30–2.90 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 2.30–2.93 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.85–2.00 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.86–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. 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 distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Ge4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ge2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ca2+ and two Ge4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ge2 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms.},
doi = {10.17188/1268033},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}