Materials Data on K2CoP2(H3O4)2 by Materials Project

doi:10.17188/1747183

Title: Materials Data on K2CoP2(H3O4)2 by Materials Project

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Abstract

K2CoP2(H3O4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two equivalent H+0.33+ and six O2- atoms. Both K–H bond lengths are 2.91 Å. There are a spread of K–O bond distances ranging from 2.80–2.99 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PHO3 tetrahedra. There are four shorter (2.08 Å) and two longer (2.19 Å) Co–O bond lengths. P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. The P–H bond length is 1.43 Å. All P–O bond lengths are 1.54 Å. There are two inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1188582

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; K2CoP2(H3O4)2; Co-H-K-O-P

OSTI Identifier:: 1747183

DOI:: https://doi.org/10.17188/1747183

Citation Formats


                    The Materials Project. Materials Data on K2CoP2(H3O4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747183.

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                    The Materials Project. Materials Data on K2CoP2(H3O4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747183

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                    The Materials Project. 2020.  
"Materials Data on K2CoP2(H3O4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747183.  https://www.osti.gov/servlets/purl/1747183. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1747183,

  title        = {Materials Data on K2CoP2(H3O4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2CoP2(H3O4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two equivalent H+0.33+ and six O2- atoms. Both K–H bond lengths are 2.91 Å. There are a spread of K–O bond distances ranging from 2.80–2.99 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PHO3 tetrahedra. There are four shorter (2.08 Å) and two longer (2.19 Å) Co–O bond lengths. P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. The P–H bond length is 1.43 Å. All P–O bond lengths are 1.54 Å. There are two inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H+0.33+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Co2+, and one P5+ atom.},

  doi          = {10.17188/1747183},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1747183

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