Materials Data on BeP2(HO)4 by Materials Project

doi:10.17188/1284890

Title: Materials Data on BeP2(HO)4 by Materials Project

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Abstract

BeP2(HO)4 crystallizes in the tetragonal P4_12_12 space group. The structure is two-dimensional and consists of four BeP2(HO)4 sheets oriented in the (0, 0, 1) direction. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PH2O2 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Be–O bond length. P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent BeO4 tetrahedra. Both P–H bond lengths are 1.41 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P1+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-695815

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; BeP2(HO)4; Be-H-O-P

OSTI Identifier:: 1284890

DOI:: https://doi.org/10.17188/1284890

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                    The Materials Project. Materials Data on BeP2(HO)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284890.

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                    The Materials Project. Materials Data on BeP2(HO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284890

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                    The Materials Project. 2020.  
"Materials Data on BeP2(HO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284890.  https://www.osti.gov/servlets/purl/1284890. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1284890,

  title        = {Materials Data on BeP2(HO)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BeP2(HO)4 crystallizes in the tetragonal P4_12_12 space group. The structure is two-dimensional and consists of four BeP2(HO)4 sheets oriented in the (0, 0, 1) direction. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PH2O2 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Be–O bond length. P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent BeO4 tetrahedra. Both P–H bond lengths are 1.41 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P1+ atom.},

  doi          = {10.17188/1284890},

  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/10.17188/1284890

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