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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K4CdAs2 by Materials Project

K4CdAs2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing KAs4 tetrahedra. There are one shorter (3.35 Å) and three longer (3.52 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.49 Å. Cd2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cd–As bond lengths are 2.52 Å. As3- is bonded in a body-centered cubic geometry to seven K1+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCdAs by Materials Project

KCdAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded to five equivalent As3- atoms to form distorted KAs5 trigonal bipyramids that share corners with twelve equivalent CdAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with four equivalent CdAs4 tetrahedra, and edges with eight equivalent KAs5 trigonal bipyramids. There are four shorter (3.47 Å) and one longer (3.56 Å) K–As bond lengths. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with four equivalent CdAs4 tetrahedra, corners with twelve equivalent KAs5 trigonal bipyramids, edges with four equivalent CdAs4 tetrahedra, and edges with four equivalent KAs5 trigonal bipyramids. All Cd–As bond lengths are 2.85 Å. As3- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd4As3 by Materials Project

KCd4As3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent As3- atoms to form KAs6 octahedra that share corners with twelve CdAs4 tetrahedra, edges with six equivalent KAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All K–As bond lengths are 3.45 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form distorted CdAs4 tetrahedra that share corners with three equivalent KAs6 octahedra, corners with ten CdAs4 tetrahedra, edges with three equivalent KAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are three shorter (2.71 Å) and one longer (3.25 Å) Cd–As bond lengths. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent KAs6 octahedra, corners with twelve CdAs4 tetrahedra, and edges with six CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (2.71 Å) and three longer (2.88 Å) Cd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent K1+ and four Cd2+ atoms. In the second As3- site, As3- is bonded in a distorted body-centered cubic geometry to eight Cd2+ atoms.

36 MATERIALS SCIENCE↗