Materials Data on CsSmI3 by Materials Project

doi:10.17188/1677321

Title: Materials Data on CsSmI3 by Materials Project

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Abstract

CsSmI3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form distorted CsI12 cuboctahedra that share corners with four CsI12 cuboctahedra, faces with two equivalent CsI12 cuboctahedra, and faces with eight SmI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.22–4.60 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with four CsI12 cuboctahedra, faces with two equivalent CsI12 cuboctahedra, and faces with eight SmI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.27–4.48 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.15–4.54 Å. There are six inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six I1- atoms to form SmI6 octahedra that share corners with six SmI6 octahedra and faces with four equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.10 Å) and two longer (3.11 Å) Sm–I bond lengths. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1213523

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; CsSmI3; Cs-I-Sm

OSTI Identifier:: 1677321

DOI:: https://doi.org/10.17188/1677321

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                    The Materials Project. Materials Data on CsSmI3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1677321.

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                    The Materials Project. Materials Data on CsSmI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677321

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                    The Materials Project. 2019.  
"Materials Data on CsSmI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677321.  https://www.osti.gov/servlets/purl/1677321. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1677321,

  title        = {Materials Data on CsSmI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsSmI3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form distorted CsI12 cuboctahedra that share corners with four CsI12 cuboctahedra, faces with two equivalent CsI12 cuboctahedra, and faces with eight SmI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.22–4.60 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with four CsI12 cuboctahedra, faces with two equivalent CsI12 cuboctahedra, and faces with eight SmI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.27–4.48 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.15–4.54 Å. There are six inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six I1- atoms to form SmI6 octahedra that share corners with six SmI6 octahedra and faces with four equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.10 Å) and two longer (3.11 Å) Sm–I bond lengths. In the second Sm2+ site, Sm2+ is bonded to six I1- atoms to form SmI6 octahedra that share corners with six SmI6 octahedra and faces with four CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (3.09 Å) and four longer (3.10 Å) Sm–I bond lengths. In the third Sm2+ site, Sm2+ is bonded to six I1- atoms to form SmI6 octahedra that share corners with six SmI6 octahedra and faces with four equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Sm–I bond lengths are 3.11 Å. In the fourth Sm2+ site, Sm2+ is bonded to six I1- atoms to form SmI6 octahedra that share corners with six SmI6 octahedra and faces with four CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sm–I bond distances ranging from 3.09–3.11 Å. In the fifth Sm2+ site, Sm2+ is bonded to six I1- atoms to form SmI6 octahedra that share corners with six SmI6 octahedra and faces with four equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.09 Å) and two longer (3.11 Å) Sm–I bond lengths. In the sixth Sm2+ site, Sm2+ is bonded to six I1- atoms to form SmI6 octahedra that share corners with six SmI6 octahedra and faces with four equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.10 Å) and two longer (3.11 Å) Sm–I bond lengths. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to four Cs1+ and two Sm2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to four Cs1+ and two Sm2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to four Cs1+ and two Sm2+ atoms. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two equivalent Cs1+ and two Sm2+ atoms. In the fifth I1- site, I1- is bonded in a linear geometry to four Cs1+ and two Sm2+ atoms. In the sixth I1- site, I1- is bonded in a distorted linear geometry to four Cs1+ and two Sm2+ atoms. In the seventh I1- site, I1- is bonded in a distorted linear geometry to four Cs1+ and two Sm2+ atoms.},

  doi          = {10.17188/1677321},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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