Materials Data on Ba3B3Pb2ClO9 by Materials Project

doi:10.17188/1685599

Title: Materials Data on Ba3B3Pb2ClO9 by Materials Project

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Abstract

Ba3B3Pb2O9Cl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three 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 2.74–2.91 Å. Both Ba–Cl bond lengths are 3.30 Å. In the second 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 2.69–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.21 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 one shorter (1.39 Å) and two longer (1.40 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. Pb2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.14more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1195317

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; Ba3B3Pb2ClO9; B-Ba-Cl-O-Pb

OSTI Identifier:: 1685599

DOI:: https://doi.org/10.17188/1685599

Citation Formats


                    The Materials Project. Materials Data on Ba3B3Pb2ClO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685599.

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                    The Materials Project. Materials Data on Ba3B3Pb2ClO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685599

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                    The Materials Project. 2020.  
"Materials Data on Ba3B3Pb2ClO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685599.  https://www.osti.gov/servlets/purl/1685599. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1685599,

  title        = {Materials Data on Ba3B3Pb2ClO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3B3Pb2O9Cl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three 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 2.74–2.91 Å. Both Ba–Cl bond lengths are 3.30 Å. In the second 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 2.69–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.21 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 one shorter (1.39 Å) and two longer (1.40 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. Pb2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.14 Å. There are one shorter (3.16 Å) and one longer (3.35 Å) Pb–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one B3+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one B3+, and two equivalent Pb2+ atoms. Cl1- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Pb2+ atoms.},

  doi          = {10.17188/1685599},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685599

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