Materials Data on AgPb2Cl3OF by Materials Project

doi:10.17188/1749527

Title: Materials Data on AgPb2Cl3OF by Materials Project

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Abstract

AgPb2OCl3F crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ag2+ is bonded to six Cl1- atoms to form corner-sharing AgCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ag–Cl bond distances ranging from 2.71–2.77 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to one O2-, one Cl1-, and two equivalent F1- atoms. The Pb–O bond length is 2.34 Å. The Pb–Cl bond length is 3.19 Å. Both Pb–F bond lengths are 2.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two equivalent O2-, one Cl1-, and one F1- atom. Both Pb–O bond lengths are 2.31 Å. The Pb–Cl bond length is 3.16 Å. The Pb–F bond length is 2.59 Å. O2- is bonded in a 4-coordinate geometry to three Pb2+ and one F1- atom. The O–F bond length is 2.81 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ag2+ and two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ag2+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1229269

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; AgPb2Cl3OF; Ag-Cl-F-O-Pb

OSTI Identifier:: 1749527

DOI:: https://doi.org/10.17188/1749527

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                    The Materials Project. Materials Data on AgPb2Cl3OF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749527.

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                    The Materials Project. Materials Data on AgPb2Cl3OF by Materials Project.  United States.  doi:https://doi.org/10.17188/1749527

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                    The Materials Project. 2020.  
"Materials Data on AgPb2Cl3OF by Materials Project".  United States.  doi:https://doi.org/10.17188/1749527.  https://www.osti.gov/servlets/purl/1749527. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1749527,

  title        = {Materials Data on AgPb2Cl3OF by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgPb2OCl3F crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ag2+ is bonded to six Cl1- atoms to form corner-sharing AgCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ag–Cl bond distances ranging from 2.71–2.77 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to one O2-, one Cl1-, and two equivalent F1- atoms. The Pb–O bond length is 2.34 Å. The Pb–Cl bond length is 3.19 Å. Both Pb–F bond lengths are 2.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two equivalent O2-, one Cl1-, and one F1- atom. Both Pb–O bond lengths are 2.31 Å. The Pb–Cl bond length is 3.16 Å. The Pb–F bond length is 2.59 Å. O2- is bonded in a 4-coordinate geometry to three Pb2+ and one F1- atom. The O–F bond length is 2.81 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ag2+ and two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ag2+ and two equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ag2+ atoms. F1- is bonded in a 4-coordinate geometry to three Pb2+ and one O2- atom.},

  doi          = {10.17188/1749527},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1749527

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