Materials Data on Na4Ge2Se5 by Materials Project

doi:10.17188/1202473

Title: Materials Data on Na4Ge2Se5 by Materials Project

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Abstract

Na4Ge2Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Na–Se bond distances ranging from 3.06–3.21 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Na–Se bond distances ranging from 3.00–3.27 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Na–Se bond distances ranging from 3.04–3.21 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (3.12 Å) and two longer (3.16 Å) Na–Se bond lengths. In the fifth Na1+ site, Na1+ is bonded to six Se2- atomsmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-28355

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; Na4Ge2Se5; Ge-Na-Se

OSTI Identifier:: 1202473

DOI:: https://doi.org/10.17188/1202473

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                    The Materials Project. Materials Data on Na4Ge2Se5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202473.

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                    The Materials Project. Materials Data on Na4Ge2Se5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202473

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                    The Materials Project. 2020.  
"Materials Data on Na4Ge2Se5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202473.  https://www.osti.gov/servlets/purl/1202473. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1202473,

  title        = {Materials Data on Na4Ge2Se5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na4Ge2Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Na–Se bond distances ranging from 3.06–3.21 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Na–Se bond distances ranging from 3.00–3.27 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Na–Se bond distances ranging from 3.04–3.21 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (3.12 Å) and two longer (3.16 Å) Na–Se bond lengths. In the fifth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Na–Se bond distances ranging from 2.96–3.26 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.36 Å) and one longer (2.49 Å) Ge–Se bond lengths. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.36 Å) and one longer (2.48 Å) Ge–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the second Se2- site, Se2- is bonded to four Na1+ and two Ge3+ atoms to form a mixture of distorted edge and corner-sharing SeNa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–86°. In the third Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the fourth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–87°. In the fifth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–87°.},

  doi          = {10.17188/1202473},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1202473

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