Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “In-Mg-Se”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg(InSe2)2 by Materials Project

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+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(InSe2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(InSe2)2 by Materials Project

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 InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.54 Å) and three longer (2.69 Å) In–Se bond lengths. In the second 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 InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (2.54 Å) and three longer (2.69 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Mg2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SeMg3In tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded to three equivalent Mg2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SeMg3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(InSe2)2 by Materials Project

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 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 2.76–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing SeMg3In2 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three In3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three In3+ atoms to form SeMg2In3 square pyramids that share corners with two equivalent SeMg3In2 square pyramids and edges with five SeMg2In3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgInSe3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(InSe2)2 by Materials Project

Mg(InSe2)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. 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 InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two InSe5 square pyramids, an edgeedge with one MgSe6 octahedra, edges with four InSe6 octahedra, and edges with two InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Mg–Se bond distances ranging from 2.64–2.98 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent InSe5 square pyramids, an edgeedge with one MgSe6 octahedra, edges with four InSe6 octahedra, and edges with three InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Mg–Se bond distances ranging from 2.65–3.08 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, corners with two InSe5 square pyramids, an edgeedge with one InSe6 octahedra, edges with four MgSe6 octahedra, and edges with two InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–59°. There are a spread of In–Se bond distances ranging from 2.62–3.18 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, corners with two equivalent InSe5 square pyramids, an edgeedge with one InSe6 octahedra, edges with four MgSe6 octahedra, and edges with three InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of In–Se bond distances ranging from 2.68–3.13 Å. In the third In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with three MgSe6 octahedra, edges with two MgSe6 octahedra, edges with three InSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–52°. There are a spread of In–Se bond distances ranging from 2.66–2.80 Å. In the fourth In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 square pyramids that share a cornercorner with one MgSe6 octahedra, corners with three InSe6 octahedra, edges with two InSe6 octahedra, edges with three MgSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of In–Se bond distances ranging from 2.72–2.84 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2In3 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Mg2+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2In3 square pyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form SeMg2In3 square pyramids that share corners with two equivalent SeMgIn4 square pyramids and edges with five SeMg2In3 square pyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four In3+ atoms to form a mixture of edge and corner-sharing SeMgIn4 square pyramids. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(InSe2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗