Materials Data on K2Cu2(MoO4)3 by Materials Project
K2Cu2(MoO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.25 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.98 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–72°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six MoO4 tetrahedra and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Mo6+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Mo6+, and one Cu2+ atom.