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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu3Ge by Materials Project

Cu3Ge is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to eight equivalent Cu and four equivalent Ge atoms to form CuCu8Ge4 cuboctahedra that share corners with eight equivalent GeCu12 cuboctahedra, corners with ten CuCu8Ge4 cuboctahedra, edges with eighteen CuCu8Ge4 cuboctahedra, faces with six equivalent GeCu12 cuboctahedra, and faces with fourteen CuCu8Ge4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.61–2.65 Å. There are two shorter (2.63 Å) and two longer (2.66 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded to eight Cu and four equivalent Ge atoms to form CuCu8Ge4 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Ge4 cuboctahedra, edges with six equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Ge4 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Ge4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.67 Å. There are three shorter (2.60 Å) and one longer (2.67 Å) Cu–Ge bond lengths. Ge is bonded to twelve Cu atoms to form GeCu12 cuboctahedra that share corners with two equivalent GeCu12 cuboctahedra, corners with sixteen CuCu8Ge4 cuboctahedra, edges with six equivalent GeCu12 cuboctahedra, edges with twelve equivalent CuCu8Ge4 cuboctahedra, faces with six equivalent GeCu12 cuboctahedra, and faces with fourteen CuCu8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Ge by Materials Project

Cu3Ge is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with twelve equivalent GeCu6Ge6 cuboctahedra, edges with eighteen CuCu12 cuboctahedra, faces with two equivalent GeCu6Ge6 cuboctahedra, and faces with eighteen CuCu12 cuboctahedra. There are six shorter (2.55 Å) and six longer (2.73 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to nine Cu and three equivalent Ge atoms to form CuCu9Ge3 cuboctahedra that share corners with eighteen equivalent CuCu9Ge3 cuboctahedra, edges with six equivalent GeCu6Ge6 cuboctahedra, edges with twelve CuCu12 cuboctahedra, faces with six equivalent GeCu6Ge6 cuboctahedra, and faces with fourteen CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.73 Å. All Cu–Ge bond lengths are 2.65 Å. Ge is bonded to six equivalent Cu and six equivalent Ge atoms to form GeCu6Ge6 cuboctahedra that share corners with six equivalent GeCu6Ge6 cuboctahedra, corners with twelve equivalent CuCu12 cuboctahedra, edges with six equivalent GeCu6Ge6 cuboctahedra, edges with twelve equivalent CuCu9Ge3 cuboctahedra, faces with six equivalent GeCu6Ge6 cuboctahedra, and faces with fourteen CuCu12 cuboctahedra. All Ge–Ge bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Ge by Materials Project

Cu3Ge is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight equivalent Cu and four equivalent Ge atoms to form CuCu8Ge4 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Ge4 cuboctahedra, edges with six equivalent GeCu12 cuboctahedra, edges with twelve equivalent CuCu8Ge4 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Ge4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.68 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded to eight Cu and four equivalent Ge atoms to form CuCu8Ge4 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Ge4 cuboctahedra, edges with six equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Ge4 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Ge4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.68 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded to eight equivalent Cu and four equivalent Ge atoms to form CuCu8Ge4 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Ge4 cuboctahedra, edges with six equivalent GeCu12 cuboctahedra, edges with twelve equivalent CuCu8Ge4 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Ge4 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Ge bond lengths. Ge is bonded to twelve Cu atoms to form GeCu12 cuboctahedra that share corners with six equivalent GeCu12 cuboctahedra, corners with twelve CuCu8Ge4 cuboctahedra, edges with eighteen CuCu8Ge4 cuboctahedra, faces with eight equivalent GeCu12 cuboctahedra, and faces with twelve CuCu8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Ge(PO5)2 by Materials Project

Cu3Ge(PO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗