Materials Data on KPbBr3O by Materials Project

doi:10.17188/1685506

Title: Materials Data on KPbBr3O by Materials Project

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Abstract

KPbOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to two equivalent O2- and three Br1- atoms. Both K–O bond lengths are 2.57 Å. There are a spread of K–Br bond distances ranging from 3.29–3.81 Å. Pb4+ is bonded to six Br1- atoms to form a mixture of corner and edge-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Pb–Br bond distances ranging from 3.02–3.17 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Br1- atom. The O–Br bond length is 1.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pb4+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Pb4+ and one O2- atom. In the third Br1- site, Br1- is bonded to one K1+ and three equivalent Pb4+ atoms to form distorted corner-sharing BrKPb3 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1102208

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; KPbBr3O; Br-K-O-Pb

OSTI Identifier:: 1685506

DOI:: https://doi.org/10.17188/1685506

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                    The Materials Project. Materials Data on KPbBr3O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685506.

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                    The Materials Project. Materials Data on KPbBr3O by Materials Project.  United States.  doi:https://doi.org/10.17188/1685506

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                    The Materials Project. 2020.  
"Materials Data on KPbBr3O by Materials Project".  United States.  doi:https://doi.org/10.17188/1685506.  https://www.osti.gov/servlets/purl/1685506. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1685506,

  title        = {Materials Data on KPbBr3O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KPbOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to two equivalent O2- and three Br1- atoms. Both K–O bond lengths are 2.57 Å. There are a spread of K–Br bond distances ranging from 3.29–3.81 Å. Pb4+ is bonded to six Br1- atoms to form a mixture of corner and edge-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Pb–Br bond distances ranging from 3.02–3.17 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Br1- atom. The O–Br bond length is 1.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pb4+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Pb4+ and one O2- atom. In the third Br1- site, Br1- is bonded to one K1+ and three equivalent Pb4+ atoms to form distorted corner-sharing BrKPb3 trigonal pyramids.},

  doi          = {10.17188/1685506},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1685506

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