Materials Data on CaB3H7O9 by Materials Project

doi:10.17188/1287169

Title: Materials Data on CaB3H7O9 by Materials Project

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Abstract

CaB3H7O9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaB3H7O9 ribbon oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.57 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ ismore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-720430

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; CaB3H7O9; B-Ca-H-O

OSTI Identifier:: 1287169

DOI:: https://doi.org/10.17188/1287169

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                    The Materials Project. Materials Data on CaB3H7O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287169.

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                    The Materials Project. Materials Data on CaB3H7O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287169

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                    The Materials Project. 2020.  
"Materials Data on CaB3H7O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287169.  https://www.osti.gov/servlets/purl/1287169. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1287169,

  title        = {Materials Data on CaB3H7O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaB3H7O9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaB3H7O9 ribbon oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.57 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two B3+ atoms.},

  doi          = {10.17188/1287169},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287169

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