Materials Data on P2SeO3 by Materials Project

doi:10.17188/1204003

Title: Materials Data on P2SeO3 by Materials Project

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Abstract

P2SeO3 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2SeO3 clusters. there are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.05 Å. There is two shorter (1.62 Å) and one longer (1.65 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.66 Å) and two longer (1.69 Å) P–O bond length. In the third P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.66–1.70 Å. In the fourth P4+ site, P4+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.05 Å. There is two shorter (1.62 Å) and one longer (1.64 Å) P–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one P4+ atom. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-29543

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; P2SeO3; O-P-Se

OSTI Identifier:: 1204003

DOI:: https://doi.org/10.17188/1204003

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                    The Materials Project. Materials Data on P2SeO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204003.

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                    The Materials Project. Materials Data on P2SeO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204003

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                    The Materials Project. 2020.  
"Materials Data on P2SeO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204003.  https://www.osti.gov/servlets/purl/1204003. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1204003,

  title        = {Materials Data on P2SeO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {P2SeO3 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2SeO3 clusters. there are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.05 Å. There is two shorter (1.62 Å) and one longer (1.65 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.66 Å) and two longer (1.69 Å) P–O bond length. In the third P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.66–1.70 Å. In the fourth P4+ site, P4+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.05 Å. There is two shorter (1.62 Å) and one longer (1.64 Å) P–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one P4+ atom. In the second Se2- site, Se2- is bonded in a single-bond geometry to one P4+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms.},

  doi          = {10.17188/1204003},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204003

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