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Title: Materials Data on Ba3Ge9O22 by Materials Project

Abstract

Ba3Ge9O22 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.19 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.93 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.18 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedramore » tilt angles range from 55–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. In the sixth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the seventh Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.94 Å. In the eighth Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.96 Å. In the ninth Ge site, Ge is bonded to five O atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.84–1.88 Å. In the tenth Ge site, Ge is bonded to five O atoms to form distorted corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.83–1.87 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Ge atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Ge atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ba and two Ge atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one Ge atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Ge atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204343
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; Ba3Ge9O22; Ba-Ge-O
OSTI Identifier:
1689643
DOI:
https://doi.org/10.17188/1689643

Citation Formats

The Materials Project. Materials Data on Ba3Ge9O22 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689643.
The Materials Project. Materials Data on Ba3Ge9O22 by Materials Project. United States. doi:https://doi.org/10.17188/1689643
The Materials Project. 2020. "Materials Data on Ba3Ge9O22 by Materials Project". United States. doi:https://doi.org/10.17188/1689643. https://www.osti.gov/servlets/purl/1689643. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1689643,
title = {Materials Data on Ba3Ge9O22 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Ge9O22 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.19 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.93 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.18 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. In the sixth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the seventh Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.94 Å. In the eighth Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.96 Å. In the ninth Ge site, Ge is bonded to five O atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.84–1.88 Å. In the tenth Ge site, Ge is bonded to five O atoms to form distorted corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.83–1.87 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Ge atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Ge atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ba and two Ge atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one Ge atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Ge atom.},
doi = {10.17188/1689643},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}