Materials Data on CrSb3Pb4O13 by Materials Project

doi:10.17188/1711906

Title: Materials Data on CrSb3Pb4O13 by Materials Project

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Abstract

CrPb4Sb3O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.04 Å) and three longer (2.07 Å) Cr–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent SbO6 octahedra. There are one shorter (2.31 Å) and six longer (2.67 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent CrO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.35–2.68 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with fourmore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1226278

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; CrSb3Pb4O13; Cr-O-Pb-Sb

OSTI Identifier:: 1711906

DOI:: https://doi.org/10.17188/1711906

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                    The Materials Project. Materials Data on CrSb3Pb4O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711906.

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                    The Materials Project. Materials Data on CrSb3Pb4O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711906

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                    The Materials Project. 2020.  
"Materials Data on CrSb3Pb4O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711906.  https://www.osti.gov/servlets/purl/1711906. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1711906,

  title        = {Materials Data on CrSb3Pb4O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrPb4Sb3O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.04 Å) and three longer (2.07 Å) Cr–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent SbO6 octahedra. There are one shorter (2.31 Å) and six longer (2.67 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent CrO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.35–2.68 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, two equivalent Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, two equivalent Pb2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms.},

  doi          = {10.17188/1711906},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1711906

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