Materials Data on CsPb2Cl5 by Materials Project

doi:10.17188/1734023

Title: Materials Data on CsPb2Cl5 by Materials Project

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Abstract

CsPb2Cl5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing PbCl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Pb–Cl bond distances ranging from 2.76–2.99 Å. In the second Pb2+ site, Pb2+ is bonded to six Cl1- atoms to form PbCl6 octahedra that share corners with two equivalent PbCl6 octahedra, a cornercorner with one PbCl5 trigonal bipyramid, an edgeedge with one PbCl5 trigonal bipyramid, and a faceface with one PbCl5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 18°. There are a spread of Pb–Cl bond distances ranging from 2.80–3.05 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to one Cs1+ and three Pb2+ atoms. In the third Cl1- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1097709

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; CsPb2Cl5; Cl-Cs-Pb

OSTI Identifier:: 1734023

DOI:: https://doi.org/10.17188/1734023

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                    The Materials Project. Materials Data on CsPb2Cl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1734023.

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                    The Materials Project. Materials Data on CsPb2Cl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1734023

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                    The Materials Project. 2020.  
"Materials Data on CsPb2Cl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1734023.  https://www.osti.gov/servlets/purl/1734023. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1734023,

  title        = {Materials Data on CsPb2Cl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsPb2Cl5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing PbCl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Pb–Cl bond distances ranging from 2.76–2.99 Å. In the second Pb2+ site, Pb2+ is bonded to six Cl1- atoms to form PbCl6 octahedra that share corners with two equivalent PbCl6 octahedra, a cornercorner with one PbCl5 trigonal bipyramid, an edgeedge with one PbCl5 trigonal bipyramid, and a faceface with one PbCl5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 18°. There are a spread of Pb–Cl bond distances ranging from 2.80–3.05 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to one Cs1+ and three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent Cs1+ and two Pb2+ atoms to form corner-sharing ClCs2Pb2 trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Cs1+ and two Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Cs1+ and two Pb2+ atoms.},

  doi          = {10.17188/1734023},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1734023

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