Materials Data on Na3GeTe3 by Materials Project

doi:10.17188/1192244

Title: Materials Data on Na3GeTe3 by Materials Project

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Abstract

Na3GeTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 pentagonal pyramids that share corners with six equivalent NaTe6 octahedra, corners with five equivalent NaTe5 square pyramids, edges with three equivalent NaTe6 pentagonal pyramids, an edgeedge with one NaTe5 square pyramid, faces with two equivalent NaTe6 octahedra, and a faceface with one NaTe5 square pyramid. The corner-sharing octahedra tilt angles range from 36–78°. There are a spread of Na–Te bond distances ranging from 3.19–3.56 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with two equivalent NaTe6 octahedra, corners with six equivalent NaTe6 pentagonal pyramids, corners with three equivalent NaTe5 square pyramids, edges with two equivalent NaTe6 octahedra, edges with two equivalent NaTe5 square pyramids, faces with two equivalent NaTe6 pentagonal pyramids, and a faceface with one NaTe5 square pyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Na–Te bond distances ranging from 3.19–3.57 Å. In the third Na1+ site, Na1+ is bonded to five Te2- atoms to form distortedmore »« less

Authors:: The Materials Project

Publication Date:: Tue May 05 00:00:00 EDT 2020

Other Number(s):: mp-16930

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; Na3GeTe3; Ge-Na-Te

OSTI Identifier:: 1192244

DOI:: https://doi.org/10.17188/1192244

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                    The Materials Project. Materials Data on Na3GeTe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192244.

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                    The Materials Project. Materials Data on Na3GeTe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192244

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                    The Materials Project. 2020.  
"Materials Data on Na3GeTe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192244.  https://www.osti.gov/servlets/purl/1192244. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1192244,

  title        = {Materials Data on Na3GeTe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3GeTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 pentagonal pyramids that share corners with six equivalent NaTe6 octahedra, corners with five equivalent NaTe5 square pyramids, edges with three equivalent NaTe6 pentagonal pyramids, an edgeedge with one NaTe5 square pyramid, faces with two equivalent NaTe6 octahedra, and a faceface with one NaTe5 square pyramid. The corner-sharing octahedra tilt angles range from 36–78°. There are a spread of Na–Te bond distances ranging from 3.19–3.56 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with two equivalent NaTe6 octahedra, corners with six equivalent NaTe6 pentagonal pyramids, corners with three equivalent NaTe5 square pyramids, edges with two equivalent NaTe6 octahedra, edges with two equivalent NaTe5 square pyramids, faces with two equivalent NaTe6 pentagonal pyramids, and a faceface with one NaTe5 square pyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Na–Te bond distances ranging from 3.19–3.57 Å. In the third Na1+ site, Na1+ is bonded to five Te2- atoms to form distorted NaTe5 square pyramids that share corners with three equivalent NaTe6 octahedra, corners with five equivalent NaTe6 pentagonal pyramids, corners with four equivalent NaTe5 square pyramids, edges with two equivalent NaTe6 octahedra, an edgeedge with one NaTe6 pentagonal pyramid, a faceface with one NaTe6 octahedra, and a faceface with one NaTe6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Na–Te bond distances ranging from 3.13–3.74 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ge–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Na1+ and one Ge3+ atom to form distorted face-sharing TeNa6Ge pentagonal bipyramids. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to five Na1+ and one Ge3+ atom.},

  doi          = {10.17188/1192244},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue May 05 00:00:00 EDT 2020},

  month        = {Tue May 05 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192244

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