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Title: Materials Data on Ca5Ge3O11 by Materials Project

Abstract

Ca5Ge3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first 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 2.34–2.93 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra and corners with six GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–73°. There are a spread of Ca–O bond distances ranging from 2.31–2.58 Å. In the third 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 2.32–2.95 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with six GeO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–73°. There are a spread of Ca–O bond distances ranging from 2.37–2.43 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There aremore » a spread of Ca–O bond distances ranging from 2.27–2.56 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 six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 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 a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with four CaO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ge–O bond distances ranging from 1.74–1.90 Å. There are eleven 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 corner-sharing OCa3Ge trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa3Ge tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa3Ge tetrahedra. In the eighth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa3Ge trigonal pyramids. In the ninth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa3Ge tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-774105
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; Ca5Ge3O11; Ca-Ge-O
OSTI Identifier:
1302353
DOI:
10.17188/1302353

Citation Formats

The Materials Project. Materials Data on Ca5Ge3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302353.
The Materials Project. Materials Data on Ca5Ge3O11 by Materials Project. United States. doi:10.17188/1302353.
The Materials Project. 2020. "Materials Data on Ca5Ge3O11 by Materials Project". United States. doi:10.17188/1302353. https://www.osti.gov/servlets/purl/1302353. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1302353,
title = {Materials Data on Ca5Ge3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Ge3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first 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 2.34–2.93 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra and corners with six GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–73°. There are a spread of Ca–O bond distances ranging from 2.31–2.58 Å. In the third 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 2.32–2.95 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with six GeO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–73°. There are a spread of Ca–O bond distances ranging from 2.37–2.43 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.56 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 six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 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 a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with four CaO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ge–O bond distances ranging from 1.74–1.90 Å. There are eleven 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 corner-sharing OCa3Ge trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa3Ge tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa3Ge tetrahedra. In the eighth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa3Ge trigonal pyramids. In the ninth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa3Ge tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ge4+ atom.},
doi = {10.17188/1302353},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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