Materials Data on ZnB4O7 by Materials Project

doi:10.17188/1270452

Title: Materials Data on ZnB4O7 by Materials Project

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Abstract

ZnB4O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with ten BO4 tetrahedra. There are one shorter (2.05 Å) and four longer (2.07 Å) Zn–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six BO4 tetrahedra and corners with two equivalent ZnO5 trigonal bipyramids. There is two shorter (1.45 Å) and two longer (1.56 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.44–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planarmore » geometry to three B3+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-558690

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; ZnB4O7; B-O-Zn

OSTI Identifier:: 1270452

DOI:: https://doi.org/10.17188/1270452

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                    The Materials Project. Materials Data on ZnB4O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270452.

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                    The Materials Project. Materials Data on ZnB4O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270452

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                    The Materials Project. 2020.  
"Materials Data on ZnB4O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270452.  https://www.osti.gov/servlets/purl/1270452. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1270452,

  title        = {Materials Data on ZnB4O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnB4O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with ten BO4 tetrahedra. There are one shorter (2.05 Å) and four longer (2.07 Å) Zn–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six BO4 tetrahedra and corners with two equivalent ZnO5 trigonal bipyramids. There is two shorter (1.45 Å) and two longer (1.56 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.44–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.},

  doi          = {10.17188/1270452},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270452

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