Materials Data on NaTi5Se8 by Materials Project

doi:10.17188/1315546

Title: Materials Data on NaTi5Se8 by Materials Project

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Abstract

NaTi5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.37–3.57 Å. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.57 Å) and two longer (2.62 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–Se bond distances ranging from 2.50–2.74 Å. In the third Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–Se bond distances ranging from 2.49–2.68 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and four Ti3+more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-977244

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; NaTi5Se8; Na-Se-Ti

OSTI Identifier:: 1315546

DOI:: https://doi.org/10.17188/1315546

Citation Formats


                    The Materials Project. Materials Data on NaTi5Se8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315546.

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                    The Materials Project. Materials Data on NaTi5Se8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1315546

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                    The Materials Project. 2020.  
"Materials Data on NaTi5Se8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1315546.  https://www.osti.gov/servlets/purl/1315546. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1315546,

  title        = {Materials Data on NaTi5Se8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaTi5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.37–3.57 Å. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.57 Å) and two longer (2.62 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–Se bond distances ranging from 2.50–2.74 Å. In the third Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–Se bond distances ranging from 2.49–2.68 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and four Ti3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ti3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three equivalent Ti3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti3+ atoms.},

  doi          = {10.17188/1315546},

  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/10.17188/1315546

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