Materials Data on Ca(LaI4)2 by Materials Project

doi:10.17188/1290154

Title: Materials Data on Ca(LaI4)2 by Materials Project

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Abstract

Ca(LaI4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form distorted CaI6 pentagonal pyramids that share corners with four equivalent LaI6 octahedra and edges with two equivalent LaI6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Ca–I bond distances ranging from 3.14–3.28 Å. La3+ is bonded to six I1- atoms to form distorted LaI6 octahedra that share corners with two equivalent LaI6 octahedra, corners with two equivalent CaI6 pentagonal pyramids, an edgeedge with one LaI6 octahedra, and an edgeedge with one CaI6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of La–I bond distances ranging from 3.12–3.32 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to one Ca2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometrymore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-755678

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; Ca(LaI4)2; Ca-I-La

OSTI Identifier:: 1290154

DOI:: https://doi.org/10.17188/1290154

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                    The Materials Project. Materials Data on Ca(LaI4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290154.

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                    The Materials Project. Materials Data on Ca(LaI4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290154

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                    The Materials Project. 2020.  
"Materials Data on Ca(LaI4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290154.  https://www.osti.gov/servlets/purl/1290154. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1290154,

  title        = {Materials Data on Ca(LaI4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(LaI4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form distorted CaI6 pentagonal pyramids that share corners with four equivalent LaI6 octahedra and edges with two equivalent LaI6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Ca–I bond distances ranging from 3.14–3.28 Å. La3+ is bonded to six I1- atoms to form distorted LaI6 octahedra that share corners with two equivalent LaI6 octahedra, corners with two equivalent CaI6 pentagonal pyramids, an edgeedge with one LaI6 octahedra, and an edgeedge with one CaI6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of La–I bond distances ranging from 3.12–3.32 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to one Ca2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent La3+ atoms.},

  doi          = {10.17188/1290154},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290154

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