Materials Data on CaP(HO3)2 by Materials Project

doi:10.17188/1280449

Title: Materials Data on CaP(HO3)2 by Materials Project

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Abstract

CaP(HO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.82 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Ca, one P, and two H atoms. In the fourth O site, O is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-644443

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; CaP(HO3)2; Ca-H-O-P

OSTI Identifier:: 1280449

DOI:: https://doi.org/10.17188/1280449

Citation Formats


                    The Materials Project. Materials Data on CaP(HO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280449.

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                    The Materials Project. Materials Data on CaP(HO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280449

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                    The Materials Project. 2020.  
"Materials Data on CaP(HO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280449.  https://www.osti.gov/servlets/purl/1280449. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1280449,

  title        = {Materials Data on CaP(HO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaP(HO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.82 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Ca, one P, and two H atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a single-bond geometry to one Ca atom.},

  doi          = {10.17188/1280449},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280449

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