Results for “ZnCu2” | Engineering Papers

DOE OSTI2020

Materials Data on ZnCu2 by Materials Project

Cu2Zn is beta-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cu is bonded to nine equivalent Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with three equivalent ZnZn6Cu6 cuboctahedra, corners with nine equivalent CuZn3Cu9 cuboctahedra, edges with nine equivalent ZnZn6Cu6 cuboctahedra, edges with fifteen equivalent CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve equivalent CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.64 Å) Cu–Cu bond lengths. 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 CuZn3Cu9 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen equivalent CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve equivalent CuZn3Cu9 cuboctahedra. All Zn–Zn bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnCu2(BO3)2 by Materials Project

Cu2Zn(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent CuO5 square pyramids, corners with three equivalent ZnO5 square pyramids, and an edgeedge with one ZnO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.59 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share corners with two equivalent ZnO5 square pyramids, corners with three equivalent CuO5 square pyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cu2+ and two equivalent Zn2+ atoms to form corner-sharing OZn2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one B3+ atom.

36 MATERIALS SCIENCE↗