Materials Data on SnPHO5 by Materials Project

doi:10.17188/1303239

Title: Materials Data on SnPHO5 by Materials Project

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Abstract

SnPHO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing SnH2O4 octahedra. Both Sn–H bond lengths are 1.92 Å. There is two shorter (1.76 Å) and two longer (2.23 Å) Sn–O bond length. In the second Sn4+ site, Sn4+ is bonded to eight O2- atoms to form corner-sharing SnO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 2.39–2.55 Å. P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.21–2.38 Å. H1+ is bonded in a single-bond geometry to one Sn4+ and one O2- atom. The H–O bond length is 1.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn4+, one H1+, and one O2- atom. The O–O bond length is 1.79 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Sn4+ and one P5+ atom. In the third O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-775543

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; SnPHO5; H-O-P-Sn

OSTI Identifier:: 1303239

DOI:: https://doi.org/10.17188/1303239

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                    The Materials Project. Materials Data on SnPHO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1303239.

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                    The Materials Project. Materials Data on SnPHO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1303239

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                    The Materials Project. 2020.  
"Materials Data on SnPHO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1303239.  https://www.osti.gov/servlets/purl/1303239. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1303239,

  title        = {Materials Data on SnPHO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SnPHO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing SnH2O4 octahedra. Both Sn–H bond lengths are 1.92 Å. There is two shorter (1.76 Å) and two longer (2.23 Å) Sn–O bond length. In the second Sn4+ site, Sn4+ is bonded to eight O2- atoms to form corner-sharing SnO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 2.39–2.55 Å. P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.21–2.38 Å. H1+ is bonded in a single-bond geometry to one Sn4+ and one O2- atom. The H–O bond length is 1.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn4+, one H1+, and one O2- atom. The O–O bond length is 1.79 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sn4+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one P5+ atom.},

  doi          = {10.17188/1303239},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1303239

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