Materials Data on InH4CSeO7 by Materials Project

doi:10.17188/1717194

Title: Materials Data on InH4CSeO7 by Materials Project

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Abstract

InCH4SeO7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one InCH4SeO7 sheet oriented in the (0, 1, 0) direction. In2+ is bonded to seven O2- atoms to form edge-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.14–2.35 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. 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 O2- atom. The H–O bond length is 0.98 Å. Se4+ is bonded in a trigonal non-coplanar geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1192992

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; InH4CSeO7; C-H-In-O-Se

OSTI Identifier:: 1717194

DOI:: https://doi.org/10.17188/1717194

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                    The Materials Project. Materials Data on InH4CSeO7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1717194.

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                    The Materials Project. Materials Data on InH4CSeO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717194

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                    The Materials Project. 2019.  
"Materials Data on InH4CSeO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717194.  https://www.osti.gov/servlets/purl/1717194. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1717194,

  title        = {Materials Data on InH4CSeO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {InCH4SeO7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one InCH4SeO7 sheet oriented in the (0, 1, 0) direction. In2+ is bonded to seven O2- atoms to form edge-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.14–2.35 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. 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 O2- atom. The H–O bond length is 0.98 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one In2+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.},

  doi          = {10.17188/1717194},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1717194

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