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Title: Materials Data on Ba10Ge3C3O26 by Materials Project

Abstract

Ba10Ge3C3O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.15 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.00 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.04 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.02 Å. In the sixth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.06 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to sevenmore » O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.00 Å. In the eighth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.04 Å. In the ninth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.12 Å. In the tenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.15 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. In the second Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the third Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. There are three inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.38 Å) and two longer (1.40 Å) C–O bond length. In the second C site, C is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.38 Å) and two longer (1.39 Å) C–O bond length. In the third C site, C is bonded in a tetrahedral geometry to four O atoms. There are a spread of C–O bond distances ranging from 1.37–1.40 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the second O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the third O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the seventh O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the eighth O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the ninth O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the sixteenth O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the seventeenth O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the eighteenth O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the twenty-second O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the twenty-third O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Ba atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three Ba atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1229247
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; Ba10Ge3C3O26; Ba-C-Ge-O
OSTI Identifier:
1718671
DOI:
https://doi.org/10.17188/1718671

Citation Formats

The Materials Project. Materials Data on Ba10Ge3C3O26 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1718671.
The Materials Project. Materials Data on Ba10Ge3C3O26 by Materials Project. United States. doi:https://doi.org/10.17188/1718671
The Materials Project. 2019. "Materials Data on Ba10Ge3C3O26 by Materials Project". United States. doi:https://doi.org/10.17188/1718671. https://www.osti.gov/servlets/purl/1718671. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1718671,
title = {Materials Data on Ba10Ge3C3O26 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba10Ge3C3O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.15 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.00 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.04 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.02 Å. In the sixth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.06 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.00 Å. In the eighth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.04 Å. In the ninth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.12 Å. In the tenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.15 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. In the second Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the third Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. There are three inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.38 Å) and two longer (1.40 Å) C–O bond length. In the second C site, C is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.38 Å) and two longer (1.39 Å) C–O bond length. In the third C site, C is bonded in a tetrahedral geometry to four O atoms. There are a spread of C–O bond distances ranging from 1.37–1.40 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the second O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the third O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the seventh O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the eighth O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the ninth O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the sixteenth O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the seventeenth O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the eighteenth O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the twenty-second O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the twenty-third O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Ba atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three Ba atoms.},
doi = {10.17188/1718671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}