Materials Data on Ag3SBr by Materials Project

doi:10.17188/1653612

Title: Materials Data on Ag3SBr by Materials Project

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Abstract

Ag3SBr is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Ag–S bond lengths are 2.51 Å. There are a spread of Ag–Br bond distances ranging from 2.90–3.67 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Ag–S bond lengths are 2.50 Å. There are a spread of Ag–Br bond distances ranging from 3.17–3.56 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. Both Ag–S bond lengths are 2.48 Å. Both Ag–Br bond lengths are 3.24 Å. S2- is bonded to six Ag1+ atoms to form SAg6 octahedra that share corners with six equivalent SAg6 octahedra and faces with four equivalent BrAg12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-1105645

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; Ag3SBr; Ag-Br-S

OSTI Identifier:: 1653612

DOI:: https://doi.org/10.17188/1653612

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                    The Materials Project. Materials Data on Ag3SBr by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1653612.

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                    The Materials Project. Materials Data on Ag3SBr by Materials Project.  United States.  doi:https://doi.org/10.17188/1653612

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                    The Materials Project. 2020.  
"Materials Data on Ag3SBr by Materials Project".  United States.  doi:https://doi.org/10.17188/1653612.  https://www.osti.gov/servlets/purl/1653612. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1653612,

  title        = {Materials Data on Ag3SBr by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ag3SBr is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Ag–S bond lengths are 2.51 Å. There are a spread of Ag–Br bond distances ranging from 2.90–3.67 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Ag–S bond lengths are 2.50 Å. There are a spread of Ag–Br bond distances ranging from 3.17–3.56 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. Both Ag–S bond lengths are 2.48 Å. Both Ag–Br bond lengths are 3.24 Å. S2- is bonded to six Ag1+ atoms to form SAg6 octahedra that share corners with six equivalent SAg6 octahedra and faces with four equivalent BrAg12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bonded to twelve Ag1+ atoms to form BrAg12 cuboctahedra that share corners with four equivalent BrAg12 cuboctahedra, faces with two equivalent BrAg12 cuboctahedra, and faces with eight equivalent SAg6 octahedra.},

  doi          = {10.17188/1653612},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1653612

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