Materials Data on InAgTe2 by Materials Project

doi:10.17188/1282678

Title: Materials Data on InAgTe2 by Materials Project

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Abstract

AgInTe2 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.80–2.90 Å. In the second Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.80–2.89 Å. In the third Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.82–2.90 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.84–2.88 Å. In the fifth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.82–2.89 Å. In the sixth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners withmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-675371

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; InAgTe2; Ag-In-Te

OSTI Identifier:: 1282678

DOI:: https://doi.org/10.17188/1282678

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                    The Materials Project. Materials Data on InAgTe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282678.

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                    The Materials Project. Materials Data on InAgTe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282678

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                    The Materials Project. 2020.  
"Materials Data on InAgTe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282678.  https://www.osti.gov/servlets/purl/1282678. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1282678,

  title        = {Materials Data on InAgTe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgInTe2 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.80–2.90 Å. In the second Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.80–2.89 Å. In the third Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.82–2.90 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.84–2.88 Å. In the fifth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.82–2.89 Å. In the sixth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine AgTe4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.84 Å) Ag–Te bond lengths. There are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent AgTe4 tetrahedra and corners with nine InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.75–2.99 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.89–2.94 Å. In the third In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.86–2.96 Å. In the fourth In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.87–2.96 Å. In the fifth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent AgTe4 tetrahedra and corners with nine InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.93–2.97 Å. In the sixth In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.89–2.95 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the second Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the third Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the fourth Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the fifth Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the sixth Te2- site, Te2- is bonded to one Ag1+ and three equivalent In3+ atoms to form corner-sharing TeIn3Ag tetrahedra. In the seventh Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the eighth Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the ninth Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the tenth Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the eleventh Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the twelfth Te2- site, Te2- is bonded to three equivalent Ag1+ and one In3+ atom to form corner-sharing TeInAg3 tetrahedra.},

  doi          = {10.17188/1282678},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282678

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