Materials Data on ZnP2H6O5 by Materials Project

doi:10.17188/1287228

Title: Materials Data on ZnP2H6O5 by Materials Project

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Abstract

ZnP2H6O5 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 five PH2O2 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. In the second P1+ site, P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-720739

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; ZnP2H6O5; H-O-P-Zn

OSTI Identifier:: 1287228

DOI:: https://doi.org/10.17188/1287228

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                    The Materials Project. Materials Data on ZnP2H6O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287228.

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                    The Materials Project. Materials Data on ZnP2H6O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287228

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                    The Materials Project. 2020.  
"Materials Data on ZnP2H6O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287228.  https://www.osti.gov/servlets/purl/1287228. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1287228,

  title        = {Materials Data on ZnP2H6O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnP2H6O5 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 five PH2O2 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. In the second P1+ site, P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.},

  doi          = {10.17188/1287228},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1287228

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