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DOE OSTI2020

Materials Data on K3Ca by Materials Project

K3Ca is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Ca atoms to form KK8Ca4 cuboctahedra that share corners with twelve equivalent KK8Ca4 cuboctahedra, edges with eight equivalent CaK12 cuboctahedra, edges with sixteen equivalent KK8Ca4 cuboctahedra, faces with four equivalent CaK12 cuboctahedra, and faces with fourteen equivalent KK8Ca4 cuboctahedra. All K–K bond lengths are 4.47 Å. All K–Ca bond lengths are 4.47 Å. Ca is bonded to twelve equivalent K atoms to form CaK12 cuboctahedra that share corners with twelve equivalent CaK12 cuboctahedra, edges with twenty-four equivalent KK8Ca4 cuboctahedra, faces with six equivalent CaK12 cuboctahedra, and faces with twelve equivalent KK8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K3Ca(PO4)2 by Materials Project

K3Ca(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted q6 geometry to ten O atoms. There are a spread of K–O bond distances ranging from 3.02–3.21 Å. In the second K site, K is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.63–3.12 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.32 Å) and two longer (2.38 Å) Ca–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three K and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three K, one Ca, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to four K, one Ca, and one P atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K3Ca by Materials Project

K3Ca is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Ca atoms. All K–K bond lengths are 4.36 Å. All K–Ca bond lengths are 4.36 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Ca is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗