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DOE OSTI2020

Materials Data on K6CdO4 by Materials Project

K6CdO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.16 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with two equivalent CdO4 tetrahedra, corners with eight equivalent KO4 trigonal pyramids, and an edgeedge with one CdO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.71–2.93 Å. Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with six equivalent KO4 trigonal pyramids and edges with three equivalent KO4 trigonal pyramids. There are one shorter (2.24 Å) and three longer (2.30 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to seven K1+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2CdO2 by Materials Project

K2CdO2 is Ilmenite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.92 Å. Cd2+ is bonded to four equivalent O2- atoms to form distorted edge-sharing CdO4 trigonal pyramids. There are two shorter (2.22 Å) and two longer (2.32 Å) Cd–O bond lengths. O2- is bonded to four equivalent K1+ and two equivalent Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 48–71°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2Cd2O3 by Materials Project

K2Cd2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.31 Å. Cd2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing CdO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Cd2+ atoms to form corner-sharing OK4Cd2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and three equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KCdO3 by Materials Project

KCdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent CdO6 octahedra. All K–O bond lengths are 3.07 Å. Cd is bonded to six equivalent O atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.17 Å. O is bonded to four equivalent K and two equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing OK4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗