Materials Data on Ba7GeB3ClO13 by Materials Project

doi:10.17188/1746315

Title: Materials Data on Ba7GeB3ClO13 by Materials Project

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Abstract

Ba7B3GeO13Cl crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.06 Å. There are one shorter (3.11 Å) and one longer (3.27 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.01 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.70–3.30 Å. The Ba–Cl bond length is 3.32 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eightmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1194658

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; Ba7GeB3ClO13; B-Ba-Cl-Ge-O

OSTI Identifier:: 1746315

DOI:: https://doi.org/10.17188/1746315

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                    The Materials Project. Materials Data on Ba7GeB3ClO13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746315.

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                    The Materials Project. Materials Data on Ba7GeB3ClO13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746315

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                    The Materials Project. 2020.  
"Materials Data on Ba7GeB3ClO13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746315.  https://www.osti.gov/servlets/purl/1746315. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1746315,

  title        = {Materials Data on Ba7GeB3ClO13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba7B3GeO13Cl crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.06 Å. There are one shorter (3.11 Å) and one longer (3.27 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.01 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.70–3.30 Å. The Ba–Cl bond length is 3.32 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.14 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.},

  doi          = {10.17188/1746315},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1746315

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