Materials Data on SrGaBO4 by Materials Project

doi:10.17188/1652418

Title: Materials Data on SrGaBO4 by Materials Project

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Abstract

SrGaBO4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.05 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.88 Å) Ga–O bond length. 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 (1.37 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. There is one shorter (1.37 Å)more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1197916

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; SrGaBO4; B-Ga-O-Sr

OSTI Identifier:: 1652418

DOI:: https://doi.org/10.17188/1652418

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                    The Materials Project. Materials Data on SrGaBO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652418.

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                    The Materials Project. Materials Data on SrGaBO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652418

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                    The Materials Project. 2020.  
"Materials Data on SrGaBO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652418.  https://www.osti.gov/servlets/purl/1652418. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1652418,

  title        = {Materials Data on SrGaBO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrGaBO4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.05 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.88 Å) Ga–O bond length. 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 (1.37 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. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one B3+ atom.},

  doi          = {10.17188/1652418},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1652418

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