Materials Data on CsZn2P2HO8 by Materials Project

doi:10.17188/1285462

Title: Materials Data on CsZn2P2HO8 by Materials Project

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Abstract

CsH(ZnPO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (3.24 Å) and four longer (3.30 Å) Cs–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.00 Å) Zn–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Zn2+, and onemore » P5+ atom.« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-699213

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; CsZn2P2HO8; Cs-H-O-P-Zn

OSTI Identifier:: 1285462

DOI:: https://doi.org/10.17188/1285462

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                    The Materials Project. Materials Data on CsZn2P2HO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285462.

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                    The Materials Project. Materials Data on CsZn2P2HO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285462

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                    The Materials Project. 2020.  
"Materials Data on CsZn2P2HO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285462.  https://www.osti.gov/servlets/purl/1285462. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1285462,

  title        = {Materials Data on CsZn2P2HO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsH(ZnPO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (3.24 Å) and four longer (3.30 Å) Cs–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.00 Å) Zn–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Zn2+, and one P5+ atom.},

  doi          = {10.17188/1285462},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285462

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