Materials Data on Mg(InSe2)2 by Materials Project

doi:10.17188/1711103

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

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Abstract

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+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share corners with two equivalent InSe6 pentagonal pyramids, corners with four equivalent MgSe6 pentagonal pyramids, edges with two equivalent InSe6 octahedra, edges with two equivalent MgSe6 pentagonal pyramids, and faces with two equivalent InSe6 pentagonal pyramids. There are a spread of In–Se bond distances ranging from 2.71–2.99 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 pentagonal pyramids that share corners with two equivalent InSe6 octahedra, corners with two equivalent MgSe6 pentagonal pyramids, corners with two equivalent InSe6 pentagonal pyramids, edgesmore »« less

Authors:: The Materials Project

Publication Date:: 2019-02-06

Other Number(s):: mp-1232400

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:: 1711103

DOI:: https://doi.org/10.17188/1711103

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                    The Materials Project. Materials Data on Mg(InSe2)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1711103.

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                    The Materials Project. Materials Data on Mg(InSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711103

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                    The Materials Project. 2019.  
"Materials Data on Mg(InSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711103.  https://www.osti.gov/servlets/purl/1711103. Pub date:Wed Feb 06 00:00:00 EST 2019

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@article{osti_1711103,

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

  author       = {The Materials Project},

  abstractNote = {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+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share corners with two equivalent InSe6 pentagonal pyramids, corners with four equivalent MgSe6 pentagonal pyramids, edges with two equivalent InSe6 octahedra, edges with two equivalent MgSe6 pentagonal pyramids, and faces with two equivalent InSe6 pentagonal pyramids. There are a spread of In–Se bond distances ranging from 2.71–2.99 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 pentagonal pyramids that share corners with two equivalent InSe6 octahedra, corners with two equivalent MgSe6 pentagonal pyramids, corners with two equivalent InSe6 pentagonal pyramids, edges with two equivalent InSe6 pentagonal pyramids, faces with two equivalent InSe6 octahedra, and faces with two equivalent MgSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 68°. There are a spread of In–Se bond distances ranging from 2.80–3.10 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mg2+ and three In3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Mg2+ and two In3+ atoms to form distorted SeMg3In2 square pyramids that share corners with two equivalent SeMg3In2 square pyramids, corners with three equivalent SeMgIn4 trigonal bipyramids, edges with two equivalent SeMg3In2 square pyramids, and edges with two equivalent SeMgIn4 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and four In3+ atoms to form distorted SeMgIn4 trigonal bipyramids that share corners with three equivalent SeMg3In2 square pyramids, corners with two equivalent SeMgIn4 trigonal bipyramids, edges with two equivalent SeMg3In2 square pyramids, and edges with two equivalent SeMgIn4 trigonal bipyramids.},

  doi          = {10.17188/1711103},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {2}

}

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DOI: https://doi.org/10.17188/1711103

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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
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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 MgSe4more »« less
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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
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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
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