Materials Data on Ba2CaI6 by Materials Project

doi:10.17188/1296842

Title: Materials Data on Ba2CaI6 by Materials Project

Dataset
Other Related Research

Abstract

Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six equivalent CaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are two shorter (3.47 Å) and four longer (3.49 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with six BaI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Ba–I bond distances ranging from 3.45–3.48 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight BaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (3.15 Å) and four longer (3.19 Å) Ca–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-766340

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; Ba2CaI6; Ba-Ca-I

OSTI Identifier:: 1296842

DOI:: https://doi.org/10.17188/1296842

Citation Formats


                    The Materials Project. Materials Data on Ba2CaI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296842.

Copy to clipboard


                    The Materials Project. Materials Data on Ba2CaI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296842

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ba2CaI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296842.  https://www.osti.gov/servlets/purl/1296842. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1296842,

  title        = {Materials Data on Ba2CaI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six equivalent CaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are two shorter (3.47 Å) and four longer (3.49 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with six BaI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Ba–I bond distances ranging from 3.45–3.48 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight BaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (3.15 Å) and four longer (3.19 Å) Ca–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Ca2+ atom.},

  doi          = {10.17188/1296842},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1296842

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Ba2CaI6 by Materials Project

Dataset The Materials Project

Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are two shorter (3.47 Å) and four longer (3.48 Å) Ba–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalentmore »« less
Materials Data on Ba2CaI6 by Materials Project

Dataset The Materials Project

Ba2CaI6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with six equivalent CaI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ba–I bond lengths are 3.47 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with twelve equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–I bond lengths are 3.20 Å. I1- is bonded in a 3-coordinate geometrymore »« less
Materials Data on Ba2CaI6 by Materials Project

Dataset The Materials Project

Ba2CaI6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–4.04 Å. Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.28–3.41 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded to four equivalent Ba2+ and one Ca2+more »« less
Materials Data on Ba2CaI6 by Materials Project

Dataset The Materials Project

Ba2CaI6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share a cornercorner with one CaI6 octahedra, corners with three BaI7 pentagonal bipyramids, edges with two equivalent CaI6 octahedra, and edges with five BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ba–I bond distances ranging from 3.48–3.75 Å. In the second Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramidsmore »« less
Materials Data on Ba2CaI6 by Materials Project

Dataset The Materials Project

Ba2CaI6 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.55–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.59–3.65 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a tetrahedral geometry to four equivalent I1- atoms. Allmore »« less

Similar Records