Materials Data on Cs2AgCl3 by Materials Project

doi:10.17188/1715741

Title: Materials Data on Cs2AgCl3 by Materials Project

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Abstract

Cs2AgCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven Cl1- atoms to form distorted CsCl7 pentagonal bipyramids that share corners with four equivalent CsCl7 pentagonal bipyramids, corners with three equivalent AgCl4 tetrahedra, edges with eight CsCl7 pentagonal bipyramids, edges with three equivalent AgCl4 tetrahedra, and faces with two equivalent CsCl7 pentagonal bipyramids. There are a spread of Cs–Cl bond distances ranging from 3.55–3.67 Å. In the second Cs1+ site, Cs1+ is bonded to seven Cl1- atoms to form distorted CsCl7 pentagonal bipyramids that share corners with six CsCl7 pentagonal bipyramids, a cornercorner with one AgCl4 tetrahedra, edges with ten CsCl7 pentagonal bipyramids, and edges with four equivalent AgCl4 tetrahedra. There are a spread of Cs–Cl bond distances ranging from 3.50–3.64 Å. Ag1+ is bonded to four Cl1- atoms to form AgCl4 tetrahedra that share corners with four CsCl7 pentagonal bipyramids, corners with two equivalent AgCl4 tetrahedra, and edges with seven CsCl7 pentagonal bipyramids. There are a spread of Ag–Cl bond distances ranging from 2.60–2.67 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to fivemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1190886

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; Cs2AgCl3; Ag-Cl-Cs

OSTI Identifier:: 1715741

DOI:: https://doi.org/10.17188/1715741

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                    The Materials Project. Materials Data on Cs2AgCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1715741.

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                    The Materials Project. Materials Data on Cs2AgCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1715741

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                    The Materials Project. 2020.  
"Materials Data on Cs2AgCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1715741.  https://www.osti.gov/servlets/purl/1715741. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1715741,

  title        = {Materials Data on Cs2AgCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2AgCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven Cl1- atoms to form distorted CsCl7 pentagonal bipyramids that share corners with four equivalent CsCl7 pentagonal bipyramids, corners with three equivalent AgCl4 tetrahedra, edges with eight CsCl7 pentagonal bipyramids, edges with three equivalent AgCl4 tetrahedra, and faces with two equivalent CsCl7 pentagonal bipyramids. There are a spread of Cs–Cl bond distances ranging from 3.55–3.67 Å. In the second Cs1+ site, Cs1+ is bonded to seven Cl1- atoms to form distorted CsCl7 pentagonal bipyramids that share corners with six CsCl7 pentagonal bipyramids, a cornercorner with one AgCl4 tetrahedra, edges with ten CsCl7 pentagonal bipyramids, and edges with four equivalent AgCl4 tetrahedra. There are a spread of Cs–Cl bond distances ranging from 3.50–3.64 Å. Ag1+ is bonded to four Cl1- atoms to form AgCl4 tetrahedra that share corners with four CsCl7 pentagonal bipyramids, corners with two equivalent AgCl4 tetrahedra, and edges with seven CsCl7 pentagonal bipyramids. There are a spread of Ag–Cl bond distances ranging from 2.60–2.67 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Cs1+ and one Ag1+ atom to form a mixture of distorted edge, face, and corner-sharing ClCs5Ag octahedra. The corner-sharing octahedra tilt angles range from 25–62°. In the second Cl1- site, Cl1- is bonded to five Cs1+ and one Ag1+ atom to form distorted ClCs5Ag octahedra that share corners with ten ClCs4Ag2 octahedra, edges with ten ClCs5Ag octahedra, and a faceface with one ClCs5Ag octahedra. The corner-sharing octahedra tilt angles range from 14–58°. In the third Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Ag1+ atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 14–62°.},

  doi          = {10.17188/1715741},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1715741

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