Materials Data on Be2PH5O7 by Materials Project

doi:10.17188/1286106

Title: Materials Data on Be2PH5O7 by Materials Project

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Abstract

Be2PH5O7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Be2PH5O7 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.47–1.63 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length.more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-705909

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; Be2PH5O7; Be-H-O-P

OSTI Identifier:: 1286106

DOI:: https://doi.org/10.17188/1286106

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                    The Materials Project. Materials Data on Be2PH5O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286106.

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                    The Materials Project. Materials Data on Be2PH5O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286106

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                    The Materials Project. 2020.  
"Materials Data on Be2PH5O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286106.  https://www.osti.gov/servlets/purl/1286106. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1286106,

  title        = {Materials Data on Be2PH5O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Be2PH5O7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Be2PH5O7 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.47–1.63 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 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 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Be2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Be2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two H1+ atoms.},

  doi          = {10.17188/1286106},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286106

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