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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Cu3Zn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with twelve CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.62 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, and faces with eighteen CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with seventeen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with sixteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fifteen CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.62 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.60 Å. In the fourth Cu site, Cu is bonded to sixteen Cu atoms to form CuCu16 cuboctahedra that share corners with six equivalent ZnZn6Cu6 cuboctahedra, corners with sixteen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, and faces with thirty-four CuZn3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–5.24 Å. In the fifth Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with seventeen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with sixteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fifteen CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. All Cu–Zn bond lengths are 2.60 Å. Zn is bonded to six equivalent Cu and six equivalent Zn atoms to form ZnZn6Cu6 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve equivalent CuZn3Cu9 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å.
Cu3Zn 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 ZnZn6Cu6 cuboctahedra, edges with eighteen CuCu12 cuboctahedra, faces with two equivalent ZnZn6Cu6 cuboctahedra, and faces with eighteen CuCu12 cuboctahedra. There are six shorter (2.55 Å) and six longer (2.61 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with eighteen equivalent CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with twelve CuCu12 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fourteen CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.61 Å. All Cu–Zn bond lengths are 2.61 Å. Zn is bonded to six equivalent Cu and six equivalent Zn atoms to form ZnZn6Cu6 cuboctahedra that share corners with six equivalent ZnZn6Cu6 cuboctahedra, corners with twelve equivalent CuCu12 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with twelve equivalent CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fourteen CuCu12 cuboctahedra. All Zn–Zn bond lengths are 2.61 Å.
Cu3Zn(O3Cl)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Cu3Zn(O3Cl)2 sheet oriented in the (0, 0, 1) direction. Cu is bonded in a distorted square co-planar geometry to four equivalent O and two equivalent Cl atoms. All Cu–O bond lengths are 1.86 Å. Both Cu–Cl bond lengths are 2.69 Å. Zn is bonded in a 6-coordinate geometry to six equivalent O atoms. All Zn–O bond lengths are 2.11 Å. O is bonded in a trigonal non-coplanar geometry to two equivalent Cu and one Zn atom. Cl is bonded in a 3-coordinate geometry to three equivalent Cu atoms.
ZnCu3(OH)6Cl2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZnCu3(OH)6Cl2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.99 Å. Both Cu–Cl bond lengths are 2.84 Å. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.14 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Cu2+ atoms.