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DOE OSTI2020

Materials Data on CdSnAs2 by Materials Project

CdSnAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with four equivalent CdAs4 tetrahedra and corners with eight equivalent SnAs4 tetrahedra. All Cd–As bond lengths are 2.69 Å. Sn4+ is bonded to four equivalent As3- atoms to form SnAs4 tetrahedra that share corners with four equivalent SnAs4 tetrahedra and corners with eight equivalent CdAs4 tetrahedra. All Sn–As bond lengths are 2.66 Å. As3- is bonded to two equivalent Cd2+ and two equivalent Sn4+ atoms to form corner-sharing AsCd2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSnAs2 by Materials Project

CdSnAs2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent As3- atoms to form CdAs6 octahedra that share corners with six equivalent SnAs6 octahedra, edges with six equivalent CdAs6 octahedra, and edges with six equivalent SnAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–As bond lengths are 2.87 Å. Sn4+ is bonded to six equivalent As3- atoms to form SnAs6 octahedra that share corners with six equivalent CdAs6 octahedra, edges with six equivalent CdAs6 octahedra, and edges with six equivalent SnAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–As bond lengths are 2.86 Å. As3- is bonded to three equivalent Cd2+ and three equivalent Sn4+ atoms to form a mixture of corner and edge-sharing AsCd3Sn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗