Materials Data on ZnB12(H5O12)2 by Materials Project

doi:10.17188/1724012

Title: Materials Data on ZnB12(H5O12)2 by Materials Project

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Abstract

ZnB12O14(OH)10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight BO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.18 Å. There are six 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 in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three BO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread ofmore »« less

Publication Date:: 2019-01-12

Other Number(s):: mp-1195627

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-H-O-Zn; ZnB12(H5O12)2; crystal structure

OSTI Identifier:: 1724012

DOI:: https://doi.org/10.17188/1724012

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                    Materials Data on ZnB12(H5O12)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1724012.

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                    Materials Data on ZnB12(H5O12)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724012

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                    2019.  
"Materials Data on ZnB12(H5O12)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724012.  https://www.osti.gov/servlets/purl/1724012. Pub date:Sat Jan 12 04:00:00 UTC 2019

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@article{osti_1724012,

  title        = {Materials Data on ZnB12(H5O12)2 by Materials Project},

  
  abstractNote = {ZnB12O14(OH)10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight BO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.18 Å. There are six 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 in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three BO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the sixth 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 1.37–1.40 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the third 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 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one B3+, and one H1+ atom.},

  doi          = {10.17188/1724012},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1724012

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