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.