Materials Data on BaLaI5 by Materials Project

doi:10.17188/1301061

Title: Materials Data on BaLaI5 by Materials Project

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Abstract

BaLaI5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–4.26 Å. In the second Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with three equivalent LaI6 octahedra, corners with two equivalent LaI7 pentagonal bipyramids, and edges with two equivalent LaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ba–I bond distances ranging from 3.50–3.87 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share a cornercorner with one LaI6 octahedra, corners with two equivalent BaI7 pentagonal bipyramids, an edgeedge with one LaI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of La–I bond distances ranging from 3.17–3.53 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share a cornercorner withmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-772114

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; BaLaI5; Ba-I-La

OSTI Identifier:: 1301061

DOI:: https://doi.org/10.17188/1301061

Citation Formats


                    The Materials Project. Materials Data on BaLaI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301061.

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                    The Materials Project. Materials Data on BaLaI5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301061

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                    The Materials Project. 2020.  
"Materials Data on BaLaI5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301061.  https://www.osti.gov/servlets/purl/1301061. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1301061,

  title        = {Materials Data on BaLaI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLaI5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–4.26 Å. In the second Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with three equivalent LaI6 octahedra, corners with two equivalent LaI7 pentagonal bipyramids, and edges with two equivalent LaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ba–I bond distances ranging from 3.50–3.87 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share a cornercorner with one LaI6 octahedra, corners with two equivalent BaI7 pentagonal bipyramids, an edgeedge with one LaI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of La–I bond distances ranging from 3.17–3.53 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share a cornercorner with one LaI7 pentagonal bipyramid, corners with three equivalent BaI7 pentagonal bipyramids, and an edgeedge with one LaI7 pentagonal bipyramid. There are a spread of La–I bond distances ranging from 3.09–3.29 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two La3+ atoms. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one La3+ atom.},

  doi          = {10.17188/1301061},

  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/10.17188/1301061

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