Materials Data on Na4Ge2Te5 by Materials Project

doi:10.17188/1274229

Title: Materials Data on Na4Ge2Te5 by Materials Project

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Abstract

Na4Ge2Te5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Na–Te bond distances ranging from 3.27–3.40 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.20–3.90 Å. In the third Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Na–Te bond distances ranging from 3.22–3.59 Å. In the fourth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Na–Te bond distances ranging from 3.19–3.56 Å. In the fifth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles rangemore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-568060

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ge-Na-Te; Na4Ge2Te5; crystal structure

OSTI Identifier:: 1274229

DOI:: https://doi.org/10.17188/1274229

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                    Materials Data on Na4Ge2Te5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274229.

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                    Materials Data on Na4Ge2Te5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274229

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                    2020.  
"Materials Data on Na4Ge2Te5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274229.  https://www.osti.gov/servlets/purl/1274229. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1274229,

  title        = {Materials Data on Na4Ge2Te5 by Materials Project},

  
  abstractNote = {Na4Ge2Te5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Na–Te bond distances ranging from 3.27–3.40 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.20–3.90 Å. In the third Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Na–Te bond distances ranging from 3.22–3.59 Å. In the fourth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Na–Te bond distances ranging from 3.19–3.56 Å. In the fifth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Na–Te bond distances ranging from 3.23–3.56 Å. In the sixth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Na–Te bond distances ranging from 3.25–3.77 Å. In the seventh Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Na–Te bond distances ranging from 3.18–3.61 Å. In the eighth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Na–Te bond distances ranging from 3.14–3.54 Å. There are four inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.58–2.69 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.59–2.61 Å. In the third Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.57–2.69 Å. In the fourth Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.58–2.68 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–85°. In the second Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–85°. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to four Na1+ and two Ge3+ atoms. In the fourth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 1–90°. In the fifth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–87°. In the sixth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–77°. In the seventh Te2- site, Te2- is bonded to four Na1+ and two Ge3+ atoms to form a mixture of edge and corner-sharing TeNa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 7–92°. In the eighth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 1–89°. In the ninth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–82°. In the tenth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–92°.},

  doi          = {10.17188/1274229},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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