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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 Ca5Ge3 by Materials Project

Ca5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a square co-planar geometry to four equivalent Ge atoms. All Ca–Ge bond lengths are 3.09 Å. In the second Ca site, Ca is bonded to five Ge atoms to form a mixture of distorted corner, edge, and face-sharing CaGe5 trigonal bipyramids. There are a spread of Ca–Ge bond distances ranging from 3.05–3.28 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight equivalent Ca atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ca and one Ge atom. The Ge–Ge bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGe by Materials Project

CaGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to seven equivalent Ge atoms. There are five shorter (3.12 Å) and two longer (3.27 Å) Ca–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to seven equivalent Ca and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ge by Materials Project

Ca2Ge is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ge atoms to form a mixture of edge and corner-sharing CaGe4 tetrahedra. There are a spread of Ca–Ge bond distances ranging from 3.01–3.09 Å. In the second Ca site, Ca is bonded in a 3-coordinate geometry to five equivalent Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.13–3.59 Å. Ge is bonded in a 9-coordinate geometry to nine Ca 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↗
DOE OSTI2020

Materials Data on Ca2Ge by Materials Project

Ca2Ge is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded to four equivalent Ge atoms to form a mixture of edge and corner-sharing CaGe4 tetrahedra. All Ca–Ge bond lengths are 3.13 Å. Ge is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGe3 by Materials Project

CaGe3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ge atoms. There are eight shorter (3.19 Å) and four longer (3.51 Å) Ca–Ge bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ge atoms. There are four shorter (3.15 Å) and eight longer (3.21 Å) Ca–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ca and five Ge atoms. There are one shorter (2.61 Å) and four longer (2.79 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ca and five Ge atoms. There are one shorter (2.68 Å) and two longer (2.82 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗