Materials Data on Ba5B20(H2O19)2 by Materials Project

doi:10.17188/1285652

Title: Materials Data on Ba5B20(H2O19)2 by Materials Project

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Abstract

Ba5B20(H2O19)2 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 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.91 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.07 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to one H and eleven O atoms. The Ba–H bond length is 3.04 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.20 Å. There are ten inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37more »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-703591

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-Ba-H-O; Ba5B20(H2O19)2; crystal structure

OSTI Identifier:: 1285652

DOI:: https://doi.org/10.17188/1285652

Citation Formats


                    Materials Data on Ba5B20(H2O19)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285652.

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                    Materials Data on Ba5B20(H2O19)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285652

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                    2020.  
"Materials Data on Ba5B20(H2O19)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285652.  https://www.osti.gov/servlets/purl/1285652. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1285652,

  title        = {Materials Data on Ba5B20(H2O19)2 by Materials Project},

  
  abstractNote = {Ba5B20(H2O19)2 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 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.91 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.07 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to one H and eleven O atoms. The Ba–H bond length is 3.04 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.20 Å. There are ten inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one Ba and one O atom. The H–O bond length is 0.97 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the second O site, O is bonded in a distorted water-like geometry to one Ba, one B, and one H atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ba and two equivalent B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a water-like geometry to one Ba, one B, and one H atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ba and two B atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two B atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the twentieth O site, O is bonded in a single-bond geometry to one Ba atom.},

  doi          = {10.17188/1285652},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1285652

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