Materials Data on Ca5As3ClO12 by Materials Project

doi:10.17188/1744517

Title: Materials Data on Ca5As3ClO12 by Materials Project

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Abstract

Ca5(AsO4)3Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.48 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.96 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- and one Cl1- atom to form distorted CaClO5 pentagonal pyramids that share corners with six equivalent CaClO5 pentagonal pyramids, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.55 Å. The Ca–Cl bond length is 2.80 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaClO5 pentagonal pyramids and an edgeedge with one CaClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1227203

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; Ca5As3ClO12; As-Ca-Cl-O

OSTI Identifier:: 1744517

DOI:: https://doi.org/10.17188/1744517

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                    The Materials Project. Materials Data on Ca5As3ClO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744517.

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                    The Materials Project. Materials Data on Ca5As3ClO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744517

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                    The Materials Project. 2020.  
"Materials Data on Ca5As3ClO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744517.  https://www.osti.gov/servlets/purl/1744517. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1744517,

  title        = {Materials Data on Ca5As3ClO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca5(AsO4)3Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.48 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.96 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- and one Cl1- atom to form distorted CaClO5 pentagonal pyramids that share corners with six equivalent CaClO5 pentagonal pyramids, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.55 Å. The Ca–Cl bond length is 2.80 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaClO5 pentagonal pyramids and an edgeedge with one CaClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one As5+ atom to form distorted edge-sharing OCa3As tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one As5+ atom. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms.},

  doi          = {10.17188/1744517},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744517

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