Materials Data on In12Se19N2 by Materials Project

doi:10.17188/1752728

Title: Materials Data on In12Se19N2 by Materials Project

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Abstract

In12Se19N2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonia molecules and one In12Se19 framework. In the In12Se19 framework, there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.57–2.71 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the fourth In3+ site, In3+ is bonded to five Se2- atoms to form distorted InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spreadmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1226983

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; In12Se19N2; In-N-Se

OSTI Identifier:: 1752728

DOI:: https://doi.org/10.17188/1752728

Citation Formats


                    The Materials Project. Materials Data on In12Se19N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752728.

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                    The Materials Project. Materials Data on In12Se19N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752728

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                    The Materials Project. 2020.  
"Materials Data on In12Se19N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752728.  https://www.osti.gov/servlets/purl/1752728. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1752728,

  title        = {Materials Data on In12Se19N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In12Se19N2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonia molecules and one In12Se19 framework. In the In12Se19 framework, there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.57–2.71 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the fourth In3+ site, In3+ is bonded to five Se2- atoms to form distorted InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–3.48 Å. In the fifth In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–3.58 Å. In the sixth In3+ site, In3+ is bonded to five Se2- atoms to form distorted InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–3.52 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to six In3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the eighth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms. In the ninth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms. In the tenth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms.},

  doi          = {10.17188/1752728},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1752728

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