Materials Data on KAgBr3 by Materials Project

doi:10.17188/1317353

Title: Materials Data on KAgBr3 by Materials Project

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Abstract

KAgBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with eight equivalent AgBr6 octahedra. There are a spread of K–Br bond distances ranging from 3.74–3.91 Å. Ag2+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ag–Br bond lengths are 2.71 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Ag2+ atoms. In the second Br1- site, Br1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third Br1- site, Br1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrK4Ag2 octahedra. The corner-sharing octahedra tilt anglesmore » range from 1–62°.« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-998568

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; KAgBr3; Ag-Br-K

OSTI Identifier:: 1317353

DOI:: https://doi.org/10.17188/1317353

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                    The Materials Project. Materials Data on KAgBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317353.

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                    The Materials Project. Materials Data on KAgBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317353

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                    The Materials Project. 2020.  
"Materials Data on KAgBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317353.  https://www.osti.gov/servlets/purl/1317353. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1317353,

  title        = {Materials Data on KAgBr3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KAgBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with eight equivalent AgBr6 octahedra. There are a spread of K–Br bond distances ranging from 3.74–3.91 Å. Ag2+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ag–Br bond lengths are 2.71 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Ag2+ atoms. In the second Br1- site, Br1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third Br1- site, Br1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.},

  doi          = {10.17188/1317353},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1317353

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