Materials Data on CaSnP6(HO)12 by Materials Project

doi:10.17188/1747813

Title: Materials Data on CaSnP6(HO)12 by Materials Project

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Abstract

CaSnP6(HO)12 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of three CaSnP6(HO)12 ribbons oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent PH2O2 tetrahedra. All Ca–O bond lengths are 2.38 Å. Sn2+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent PH2O2 tetrahedra. All Sn–O bond lengths are 2.07 Å. P+2.33+ is bonded to two H+0.50+ and two O2- atoms to form distorted PH2O2 tetrahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.51 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1200443

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; CaSnP6(HO)12; Ca-H-O-P-Sn

OSTI Identifier:: 1747813

DOI:: https://doi.org/10.17188/1747813

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                    The Materials Project. Materials Data on CaSnP6(HO)12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747813.

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                    The Materials Project. Materials Data on CaSnP6(HO)12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747813

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                    The Materials Project. 2020.  
"Materials Data on CaSnP6(HO)12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747813.  https://www.osti.gov/servlets/purl/1747813. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1747813,

  title        = {Materials Data on CaSnP6(HO)12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaSnP6(HO)12 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of three CaSnP6(HO)12 ribbons oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent PH2O2 tetrahedra. All Ca–O bond lengths are 2.38 Å. Sn2+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent PH2O2 tetrahedra. All Sn–O bond lengths are 2.07 Å. P+2.33+ is bonded to two H+0.50+ and two O2- atoms to form distorted PH2O2 tetrahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.51 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P+2.33+ atom.},

  doi          = {10.17188/1747813},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1747813

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