Materials Data on In23Se28 by Materials Project

doi:10.17188/1683911

Title: Materials Data on In23Se28 by Materials Project

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Abstract

In23Se28 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seventeen inequivalent In+2.43+ sites. In the first In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.72–2.97 Å. In the second In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of In–Se bond distances ranging from 2.69–2.98 Å. In the third In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.67–2.91 Å. In the fourth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of In–Se bond distances ranging from 2.73–2.93 Å. In the fifth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edgemore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1225539

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; In23Se28; In-Se

OSTI Identifier:: 1683911

DOI:: https://doi.org/10.17188/1683911

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                    The Materials Project. Materials Data on In23Se28 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1683911.

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                    The Materials Project. Materials Data on In23Se28 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683911

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                    The Materials Project. 2020.  
"Materials Data on In23Se28 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683911.  https://www.osti.gov/servlets/purl/1683911. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1683911,

  title        = {Materials Data on In23Se28 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In23Se28 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seventeen inequivalent In+2.43+ sites. In the first In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.72–2.97 Å. In the second In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of In–Se bond distances ranging from 2.69–2.98 Å. In the third In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.67–2.91 Å. In the fourth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of In–Se bond distances ranging from 2.73–2.93 Å. In the fifth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.74–2.93 Å. In the sixth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–Se bond distances ranging from 2.71–2.97 Å. In the seventh In+2.43+ site, In+2.43+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.69 Å) and one longer (2.81 Å) In–Se bond lengths. In the eighth In+2.43+ site, In+2.43+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.70 Å) and one longer (2.79 Å) In–Se bond lengths. In the ninth In+2.43+ site, In+2.43+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are two shorter (2.71 Å) and one longer (2.76 Å) In–Se bond lengths. In the tenth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with four InSe6 octahedra and edges with two equivalent InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 2.74–2.84 Å. In the eleventh In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with four InSe6 octahedra and edges with two equivalent InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 2.78–2.83 Å. In the twelfth In+2.43+ site, In+2.43+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent InSe5 square pyramids, edges with four InSe6 octahedra, and an edgeedge with one InSe5 square pyramid. There are a spread of In–Se bond distances ranging from 2.75–2.84 Å. In the thirteenth In+2.43+ site, In+2.43+ is bonded in a 5-coordinate geometry to three Se2- atoms. All In–Se bond lengths are 2.72 Å. In the fourteenth In+2.43+ site, In+2.43+ is bonded in a 5-coordinate geometry to three Se2- atoms. There are one shorter (2.70 Å) and two longer (2.73 Å) In–Se bond lengths. In the fifteenth In+2.43+ site, In+2.43+ is bonded to five Se2- atoms to form distorted InSe5 square pyramids that share corners with two equivalent InSe6 octahedra, edges with three InSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of In–Se bond distances ranging from 2.67–3.39 Å. In the sixteenth In+2.43+ site, In+2.43+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of In–Se bond distances ranging from 3.17–3.55 Å. In the seventeenth In+2.43+ site, In+2.43+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 3.09–3.20 Å. There are twenty-one inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+2.43+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+2.43+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.43+ atoms. In the fourth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the fifth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.43+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.43+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to four In+2.43+ atoms. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to five In+2.43+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the twelfth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms. In the thirteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the fourteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the fifteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the sixteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.43+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.43+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.43+ atoms. In the nineteenth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the twentieth Se2- site, Se2- is bonded to five In+2.43+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the twenty-first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.43+ atoms.},

  doi          = {10.17188/1683911},

  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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