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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd(InSe2)2 by Materials Project

CdIn2Se4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with eight InSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(InSe2)2 by Materials Project

CdIn2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cd–Se bond lengths are 2.70 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent CdSe4 tetrahedra and edges with six equivalent InSe6 octahedra. All In–Se bond lengths are 2.79 Å. Se2- is bonded to one Cd2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SeCdIn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(InSe2)2 by Materials Project

CdIn2Se4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CdSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Cd–Se bond lengths are 2.88 Å. There are two 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 CdSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent CdSe6 octahedra, and edges with four equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.68 Å) and four longer (2.88 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent InSe6 octahedra, edges with four equivalent CdSe6 octahedra, and edges with four equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.66 Å) and four longer (2.88 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cd2+ and three In3+ atoms to form a mixture of edge and corner-sharing SeCd2In3 square pyramids. In the second Se2- site, Se2- is bonded in a square co-planar geometry to one Cd2+ and three In3+ atoms. The Se–Cd bond length is 2.88 Å. In the third Se2- site, Se2- is bonded in a square co-planar geometry to one Cd2+ and three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(InSe2)2 by Materials Project

CdIn2Se4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(InSe2)2 by Materials Project

CdIn2Se4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. All Cd–Se bond lengths are 2.69 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(InSe3)2 by Materials Project

Cd3(InSe3)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.60–2.74 Å. 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 InSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 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 InSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are three shorter (2.64 Å) and one longer (2.66 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two In3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Cd2+ and one In3+ atom to form corner-sharing SeCd3In tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cd2+ atoms. In the fourth Se2- site, Se2- is bonded to three equivalent Cd2+ and one In3+ atom to form corner-sharing SeCd3In tetrahedra.

36 MATERIALS SCIENCE↗