Materials Data on Ca(Al3Te5)2 by Materials Project

doi:10.17188/1283151

Title: Materials Data on Ca(Al3Te5)2 by Materials Project

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Abstract

Ca(Al3Te5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ca–Te bond distances ranging from 3.11–3.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ca–Te bond distances ranging from 2.99–3.72 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.58–2.71 Å. In the second Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.57–2.78 Å. In the third Al3+ site, Al3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.58–2.76 Å. In the fourth Al3+ site, Al3+ is bonded to four Te2- atoms to form a mixture of distorted edge and corner-sharing AlTe4 tetrahedra. There are a spread ofmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-676724

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; Ca(Al3Te5)2; Al-Ca-Te

OSTI Identifier:: 1283151

DOI:: https://doi.org/10.17188/1283151

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                    The Materials Project. Materials Data on Ca(Al3Te5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283151.

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                    The Materials Project. Materials Data on Ca(Al3Te5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283151

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                    The Materials Project. 2020.  
"Materials Data on Ca(Al3Te5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283151.  https://www.osti.gov/servlets/purl/1283151. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1283151,

  title        = {Materials Data on Ca(Al3Te5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(Al3Te5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ca–Te bond distances ranging from 3.11–3.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ca–Te bond distances ranging from 2.99–3.72 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.58–2.71 Å. In the second Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.57–2.78 Å. In the third Al3+ site, Al3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.58–2.76 Å. In the fourth Al3+ site, Al3+ is bonded to four Te2- atoms to form a mixture of distorted edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.53–2.76 Å. In the fifth Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.61–2.67 Å. In the sixth Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 trigonal pyramids. There are a spread of Al–Te bond distances ranging from 2.62–2.77 Å. In the seventh Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.65–2.74 Å. In the eighth Al3+ site, Al3+ is bonded in a distorted T-shaped geometry to three Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.67–3.07 Å. In the ninth Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.63–2.76 Å. In the tenth Al3+ site, Al3+ is bonded in a water-like geometry to two Te2- atoms. There are one shorter (2.60 Å) and one longer (2.73 Å) Al–Te bond lengths. In the eleventh Al3+ site, Al3+ is bonded to four Te2- atoms to form distorted corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.57–2.71 Å. In the twelfth Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.60–2.75 Å. There are twenty inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Te2- atom. The Te–Te bond length is 2.78 Å. In the second Te2- site, Te2- is bonded in a distorted tetrahedral geometry to four Al3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted L-shaped geometry to one Ca2+ and two Al3+ atoms. In the fifth Te2- site, Te2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Te2- atoms. The Te–Te bond length is 2.90 Å. In the seventh Te2- site, Te2- is bonded in an L-shaped geometry to two Al3+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted water-like geometry to one Ca2+, one Al3+, and one Te2- atom. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the tenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ca2+ and one Al3+ atom. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the fourteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to two Ca2+ and three Al3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the twentieth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms.},

  doi          = {10.17188/1283151},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1283151

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