Materials Data on SmP2H2CO6 by Materials Project

doi:10.17188/1686912

Title: Materials Data on SmP2H2CO6 by Materials Project

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Abstract

SmCP2H2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.57 Å. C3- is bonded in a distorted tetrahedral geometry to two equivalent P5+ and two H1+ atoms. Both C–P bond lengths are 1.81 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded to one C3- and three O2- atoms to form distorted corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1191715

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; SmP2H2CO6; C-H-O-P-Sm

OSTI Identifier:: 1686912

DOI:: https://doi.org/10.17188/1686912

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                    The Materials Project. Materials Data on SmP2H2CO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1686912.

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                    The Materials Project. Materials Data on SmP2H2CO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686912

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                    The Materials Project. 2019.  
"Materials Data on SmP2H2CO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686912.  https://www.osti.gov/servlets/purl/1686912. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1686912,

  title        = {Materials Data on SmP2H2CO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmCP2H2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.57 Å. C3- is bonded in a distorted tetrahedral geometry to two equivalent P5+ and two H1+ atoms. Both C–P bond lengths are 1.81 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded to one C3- and three O2- atoms to form distorted corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one P5+ atom.},

  doi          = {10.17188/1686912},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1686912

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