Materials Data on NiPH4ClO3 by Materials Project

doi:10.17188/1288205

Title: Materials Data on NiPH4ClO3 by Materials Project

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Abstract

NiPH4O3Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NiPH4O3Cl sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded to four O2- and two equivalent Cl1- atoms to form NiCl2O4 octahedra that share corners with two equivalent NiCl2O4 octahedra, corners with three equivalent PH2O2 tetrahedra, and an edgeedge with one NiCl2O4 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. There are one shorter (2.47 Å) and one longer (2.54 Å) Ni–Cl bond lengths. P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent NiCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-744212

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; NiPH4ClO3; Cl-H-Ni-O-P

OSTI Identifier:: 1288205

DOI:: https://doi.org/10.17188/1288205

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                    The Materials Project. Materials Data on NiPH4ClO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288205.

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                    The Materials Project. Materials Data on NiPH4ClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288205

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                    The Materials Project. 2020.  
"Materials Data on NiPH4ClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288205.  https://www.osti.gov/servlets/purl/1288205. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1288205,

  title        = {Materials Data on NiPH4ClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiPH4O3Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NiPH4O3Cl sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded to four O2- and two equivalent Cl1- atoms to form NiCl2O4 octahedra that share corners with two equivalent NiCl2O4 octahedra, corners with three equivalent PH2O2 tetrahedra, and an edgeedge with one NiCl2O4 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. There are one shorter (2.47 Å) and one longer (2.54 Å) Ni–Cl bond lengths. P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent NiCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.98 Å. The H–Cl bond length is 2.32 Å. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. Cl1- is bonded in a distorted T-shaped geometry to two equivalent Ni2+ and one H atom.},

  doi          = {10.17188/1288205},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1288205

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