Materials Data on CaZn2O8 by Materials Project

doi:10.17188/1746574

Title: Materials Data on CaZn2O8 by Materials Project

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Abstract

CaZn2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent CaO8 hexagonal bipyramids and corners with four equivalent ZnO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.62 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids and corners with two equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.06 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Zn, and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Zn, and one O atom. The O–O bond length is 1.50 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn and one O atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1181954

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; CaZn2O8; Ca-O-Zn

OSTI Identifier:: 1746574

DOI:: https://doi.org/10.17188/1746574

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                    The Materials Project. Materials Data on CaZn2O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746574.

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                    The Materials Project. Materials Data on CaZn2O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746574

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                    The Materials Project. 2020.  
"Materials Data on CaZn2O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746574.  https://www.osti.gov/servlets/purl/1746574. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1746574,

  title        = {Materials Data on CaZn2O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaZn2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent CaO8 hexagonal bipyramids and corners with four equivalent ZnO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.62 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids and corners with two equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.06 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Zn, and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Zn, and one O atom. The O–O bond length is 1.50 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn and one O atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom.},

  doi          = {10.17188/1746574},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746574

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