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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaGe2 by Materials Project

CaGe2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.04–3.18 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Ca and three equivalent Ge atoms to form distorted edge-sharing GeCa3Ge3 octahedra. All Ge–Ge bond lengths are 2.56 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Ca and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGe2 by Materials Project

CaGe2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.01–3.20 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Ca and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGe2 by Materials Project

CaGe2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. There are six shorter (3.11 Å) and two longer (3.19 Å) Ca–Ge bond lengths. Ge is bonded in a 7-coordinate geometry to four equivalent Ca and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGe2 by Materials Project

CaGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Ge atoms to form a mixture of distorted edge and face-sharing CaGe12 cuboctahedra. There are a spread of Ca–Ge bond distances ranging from 3.07–3.56 Å. Ge is bonded in a 2-coordinate geometry to six equivalent Ca and three equivalent Ge atoms. There are one shorter (2.51 Å) and two longer (2.61 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGe2 by Materials Project

CaGe2 is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Ge atoms to form CaGe6 octahedra that share corners with six equivalent GeCa3Ge3 octahedra, edges with six equivalent CaGe6 octahedra, and edges with six equivalent GeCa3Ge3 octahedra. The corner-sharing octahedral tilt angles are 16°. All Ca–Ge bond lengths are 3.06 Å. Ge is bonded to three equivalent Ca and three equivalent Ge atoms to form distorted GeCa3Ge3 octahedra that share corners with three equivalent CaGe6 octahedra, corners with three equivalent GeCa3Ge3 octahedra, edges with three equivalent CaGe6 octahedra, and edges with nine equivalent GeCa3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. All Ge–Ge bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗