Materials Data on Mg(InSe2)2 by Materials Project

doi:10.17188/1318237

Title: Materials Data on Mg(InSe2)2 by Materials Project

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Abstract

Mg(InSe2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mg(InSe2)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five InSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent InSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.74–2.79 Å. In the second Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, and corners with six InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Mg–Se bond distances ranging from 2.58–2.62 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four InSe4 tetrahedra, edges with two equivalent InSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.83more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1006591

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; Mg(InSe2)2; In-Mg-Se

OSTI Identifier:: 1318237

DOI:: https://doi.org/10.17188/1318237

Citation Formats


                    The Materials Project. Materials Data on Mg(InSe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318237.

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                    The Materials Project. Materials Data on Mg(InSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318237

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                    The Materials Project. 2020.  
"Materials Data on Mg(InSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318237.  https://www.osti.gov/servlets/purl/1318237. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1318237,

  title        = {Materials Data on Mg(InSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg(InSe2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mg(InSe2)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five InSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent InSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.74–2.79 Å. In the second Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, and corners with six InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Mg–Se bond distances ranging from 2.58–2.62 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four InSe4 tetrahedra, edges with two equivalent InSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.83 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of In–Se bond distances ranging from 2.60–2.68 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of In–Se bond distances ranging from 2.61–2.68 Å. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of In–Se bond distances ranging from 2.62–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent In3+ atoms to form distorted SeMg2In2 trigonal pyramids that share corners with seven SeMg2In2 tetrahedra, corners with two equivalent SeMg2In2 trigonal pyramids, an edgeedge with one SeMgIn3 tetrahedra, and edges with two SeMg2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2In2 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the sixth Se2- site, Se2- is bonded to two equivalent Mg2+ and two In3+ atoms to form distorted SeMg2In2 tetrahedra that share corners with two equivalent SeMgIn3 tetrahedra, corners with seven SeMg2In2 trigonal pyramids, edges with two SeMg2In2 tetrahedra, and an edgeedge with one SeMg2In2 trigonal pyramid. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the eighth Se2- site, Se2- is bonded to one Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeMgIn3 tetrahedra.},

  doi          = {10.17188/1318237},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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Materials Data on Mg(InSe2)2 by Materials Project

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Mg(InSe2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–Se bond lengths are 2.62 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent InSe6 octahedra. All In–Se bond lengths are 2.78 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent In3+more » atoms.« less
Materials Data on Mg(InSe2)2 by Materials Project

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Mg(InSe2)2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Mg(InSe2)2 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share corners with six InSe4 tetrahedra and edges with six equivalent MgSe6 octahedra. There are three shorter (2.74 Å) and three longer (2.75 Å) Mg–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent MgSe6 octahedra and corners with six equivalent InSe4more »« less
Materials Data on Mg(InSe2)2 by Materials Project

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Mg(InSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.74–3.25 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of In–Se bond distances ranging from 2.71–2.92 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form a mixture ofmore »« less
Materials Data on Mg(InSe2)2 by Materials Project

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Mg(InSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six Se2- atoms to form distorted MgSe6 pentagonal pyramids that share corners with four equivalent InSe6 octahedra, corners with two equivalent MgSe6 pentagonal pyramids, corners with two equivalent InSe6 pentagonal pyramids, edges with two equivalent InSe6 octahedra, edges with two equivalent MgSe6 pentagonal pyramids, and faces with two equivalent InSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Mg–Se bond distances ranging from 2.59–2.99 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+more »« less
Materials Data on Mg(InSe2)2 by Materials Project

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Mg(InSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form distorted MgSe4 trigonal pyramids that share corners with eight equivalent InSe4 tetrahedra. All Mg–Se bond lengths are 2.62 Å. In3+ is bonded to four equivalent Se2- atoms to form distorted InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four equivalent MgSe4 trigonal pyramids. All In–Se bond lengths are 2.64 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent In3+ atoms.

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