Materials Data on Rb11Cu18(Cl15O)2 by Materials Project

Abstract

Rb11Cu18(OCl15)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.40 Å) and four longer (3.63 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.30–4.00 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.61 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.67 Å. There are eight inequivalent Cu+1.28+ sites. In the first Cu+1.28+ site, Cu+1.28+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cu–Cl bond lengths are 2.15 Å. In the second Cu+1.28+ site, Cu+1.28+ is bonded in a distorted T-shaped geometry to two equivalent O2- and one Cl1- atom. Both Cu–O bond lengths are 1.83 Å. The Cu–Cl bond length is 2.24 Å. In the third Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.24–2.77 Å. In the fourth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.32–2.37 Å. In the fifth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.33 Å) Cu–Cl bond lengths. In the sixth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form a mixture of corner and edge-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.27–2.51 Å. In the seventh Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form a mixture of corner and edge-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.42 Å. In the eighth Cu+1.28+ site, Cu+1.28+ is bonded in a distorted square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.60 Å) Cu–Cl bond lengths. O2- is bonded in an L-shaped geometry to two equivalent Cu+1.28+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Cu+1.28+ atom. In the third Cl1- site, Cl1- is bonded to five Rb1+ and one Cu+1.28+ atom to form ClRb5Cu octahedra that share a cornercorner with one ClRb5Cu octahedra, corners with four equivalent ClRb3Cu2 trigonal bipyramids, and faces with three ClRb3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Rb1+ and three Cu+1.28+ atoms. In the fifth Cl1- site, Cl1- is bonded to three Rb1+ and two equivalent Cu+1.28+ atoms to form distorted ClRb3Cu2 square pyramids that share corners with two equivalent ClRb4Cu square pyramids, corners with two equivalent ClRb3Cu2 trigonal bipyramids, and a faceface with one ClRb5Cu octahedra. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms. In the seventh Cl1- site, Cl1- is bonded to four Rb1+ and one Cu+1.28+ atom to form distorted ClRb4Cu square pyramids that share corners with three ClRb3Cu2 square pyramids, edges with two equivalent ClRb3Cu2 trigonal bipyramids, and faces with two equivalent ClRb5Cu octahedra. In the eighth Cl1- site, Cl1- is bonded to three Rb1+ and two Cu+1.28+ atoms to form distorted ClRb3Cu2 trigonal bipyramids that share corners with two equivalent ClRb5Cu octahedra, a cornercorner with one ClRb3Cu2 square pyramid, corners with two equivalent ClRb3Cu2 trigonal bipyramids, an edgeedge with one ClRb4Cu square pyramid, and an edgeedge with one ClRb3Cu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–42°. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and two Cu+1.28+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu+1.28+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms.