Materials Data on CaZn2(H5O4)2 by Materials Project

doi:10.17188/1286357

Title: Materials Data on CaZn2(H5O4)2 by Materials Project

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Abstract

CaZn2(H5O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Zn–O bond distances ranging from 1.97–2.08 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. 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 linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-707250

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; CaZn2(H5O4)2; Ca-H-O-Zn

OSTI Identifier:: 1286357

DOI:: https://doi.org/10.17188/1286357

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                    The Materials Project. Materials Data on CaZn2(H5O4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286357.

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                    The Materials Project. Materials Data on CaZn2(H5O4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286357

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                    The Materials Project. 2020.  
"Materials Data on CaZn2(H5O4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286357.  https://www.osti.gov/servlets/purl/1286357. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1286357,

  title        = {Materials Data on CaZn2(H5O4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaZn2(H5O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Zn–O bond distances ranging from 1.97–2.08 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. 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 linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Zn2+, 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 single-bond geometry to one Ca2+, two equivalent Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three H1+ atoms.},

  doi          = {10.17188/1286357},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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