Materials Data on CeP3H8O7 by Materials Project

doi:10.17188/1262612

Title: Materials Data on CeP3H8O7 by Materials Project

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Abstract

CeP3H8O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CeP3H8O7 sheet oriented in the (0, 1, -1) direction. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.66 Å. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. In the third P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.52 Å. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-505610

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; CeP3H8O7; Ce-H-O-P

OSTI Identifier:: 1262612

DOI:: https://doi.org/10.17188/1262612

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                    The Materials Project. Materials Data on CeP3H8O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262612.

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                    The Materials Project. Materials Data on CeP3H8O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262612

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                    The Materials Project. 2020.  
"Materials Data on CeP3H8O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262612.  https://www.osti.gov/servlets/purl/1262612. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1262612,

  title        = {Materials Data on CeP3H8O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeP3H8O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CeP3H8O7 sheet oriented in the (0, 1, -1) direction. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.66 Å. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. In the third P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.52 Å. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the eighth H+0.50+ site, H+0.50+ 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 1-coordinate geometry to one Ce3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H+0.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one P+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one P+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one P+2.33+, and one H+0.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one P+2.33+ atom.},

  doi          = {10.17188/1262612},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262612

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