Materials Data on CsPr6FeI10 by Materials Project

doi:10.17188/1705433

Title: Materials Data on CsPr6FeI10 by Materials Project

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Abstract

CsPr6FeI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Cs–I bond distances ranging from 4.01–4.35 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Fe and five I atoms. The Pr–Fe bond length is 2.63 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.70 Å. In the second Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. The Pr–Fe bond length is 2.66 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.59 Å. In the third Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. In the fourth Pr site, Pr is bonded to one Fe and five I atoms tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1213658

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; CsPr6FeI10; Cs-Fe-I-Pr

OSTI Identifier:: 1705433

DOI:: https://doi.org/10.17188/1705433

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                    The Materials Project. Materials Data on CsPr6FeI10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705433.

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                    The Materials Project. Materials Data on CsPr6FeI10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705433

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                    The Materials Project. 2020.  
"Materials Data on CsPr6FeI10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705433.  https://www.osti.gov/servlets/purl/1705433. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1705433,

  title        = {Materials Data on CsPr6FeI10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsPr6FeI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Cs–I bond distances ranging from 4.01–4.35 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Fe and five I atoms. The Pr–Fe bond length is 2.63 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.70 Å. In the second Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. The Pr–Fe bond length is 2.66 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.59 Å. In the third Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. In the fourth Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.19–3.53 Å. Fe is bonded to six Pr atoms to form FePr6 octahedra that share a cornercorner with one ICsPr3 tetrahedra and an edgeedge with one ICsPr3 tetrahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to one Cs and two Pr atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Pr atoms. In the fifth I site, I is bonded to one Cs and three Pr atoms to form distorted ICsPr3 tetrahedra that share a cornercorner with one FePr6 octahedra and an edgeedge with one FePr6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the sixth I site, I is bonded in a 3-coordinate geometry to three Pr atoms.},

  doi          = {10.17188/1705433},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1705433

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