Materials Data on CsTmI3 by Materials Project

doi:10.17188/1654949

Title: Materials Data on CsTmI3 by Materials Project

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Abstract

CsTmI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.45 Å. Tm is bonded to six I atoms to form corner-sharing TmI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Tm–I bond distances ranging from 3.05–3.08 Å. There are two inequivalent I sites. In the first I site, I is bonded to three equivalent Cs and two equivalent Tm atoms to form a mixture of distorted edge and corner-sharing ICs3Tm2 trigonal bipyramids. In the second I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and two equivalent Tm atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1213177

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; CsTmI3; Cs-I-Tm

OSTI Identifier:: 1654949

DOI:: https://doi.org/10.17188/1654949

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                    The Materials Project. Materials Data on CsTmI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654949.

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                    The Materials Project. Materials Data on CsTmI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654949

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                    The Materials Project. 2020.  
"Materials Data on CsTmI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654949.  https://www.osti.gov/servlets/purl/1654949. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1654949,

  title        = {Materials Data on CsTmI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsTmI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.45 Å. Tm is bonded to six I atoms to form corner-sharing TmI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Tm–I bond distances ranging from 3.05–3.08 Å. There are two inequivalent I sites. In the first I site, I is bonded to three equivalent Cs and two equivalent Tm atoms to form a mixture of distorted edge and corner-sharing ICs3Tm2 trigonal bipyramids. In the second I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and two equivalent Tm atoms.},

  doi          = {10.17188/1654949},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1654949

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