Materials Data on Ca2Mg(CO3)3 by Materials Project

doi:10.17188/1675614

Title: Materials Data on Ca2Mg(CO3)3 by Materials Project

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Abstract

Ca2Mg(CO3)3 is Calcite-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with three equivalent CaO6 octahedra and corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (2.38 Å) and three longer (2.44 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.37 Å) and three longer (2.42 Å) Ca–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent CaO6 octahedra and corners with three equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.11 Å) and three longer (2.12 Å) Mg–O bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1193964

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; Ca2Mg(CO3)3; C-Ca-Mg-O

OSTI Identifier:: 1675614

DOI:: https://doi.org/10.17188/1675614

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                    The Materials Project. Materials Data on Ca2Mg(CO3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675614.

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                    The Materials Project. Materials Data on Ca2Mg(CO3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675614

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                    The Materials Project. 2020.  
"Materials Data on Ca2Mg(CO3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675614.  https://www.osti.gov/servlets/purl/1675614. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1675614,

  title        = {Materials Data on Ca2Mg(CO3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Mg(CO3)3 is Calcite-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with three equivalent CaO6 octahedra and corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (2.38 Å) and three longer (2.44 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.37 Å) and three longer (2.42 Å) Ca–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent CaO6 octahedra and corners with three equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.11 Å) and three longer (2.12 Å) Mg–O bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom.},

  doi          = {10.17188/1675614},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1675614

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