Materials Data on ZnP2(HO)4 by Materials Project

doi:10.17188/1285160

Title: Materials Data on ZnP2(HO)4 by Materials Project

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Abstract

Zn(H2PO2)2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Zn(H2PO2)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PH2O2 tetrahedra and edges with two equivalent ZnO6 octahedra. There are two shorter (2.03 Å) and four longer (2.19 Å) Zn–O bond lengths. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. In the second P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. There are two 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+more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-697451

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; ZnP2(HO)4; H-O-P-Zn

OSTI Identifier:: 1285160

DOI:: https://doi.org/10.17188/1285160

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                    The Materials Project. Materials Data on ZnP2(HO)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285160.

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                    The Materials Project. Materials Data on ZnP2(HO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285160

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                    The Materials Project. 2020.  
"Materials Data on ZnP2(HO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285160.  https://www.osti.gov/servlets/purl/1285160. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1285160,

  title        = {Materials Data on ZnP2(HO)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn(H2PO2)2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Zn(H2PO2)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PH2O2 tetrahedra and edges with two equivalent ZnO6 octahedra. There are two shorter (2.03 Å) and four longer (2.19 Å) Zn–O bond lengths. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. In the second P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. There are two 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 P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P1+ atom.},

  doi          = {10.17188/1285160},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285160

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