Materials Data on Yb4Cl2O13 by Materials Project

Abstract

Yb4O13Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two OYb3O tetrahedra and a cornercorner with one OYb3O trigonal pyramid. There are a spread of Yb–O bond distances ranging from 2.29–2.43 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.52 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.65 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.26–3.06 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded to three Yb and one Cl atom to form OYb3Cl trigonal pyramids that share corners with two OYb3O tetrahedra, corners with three OYb3Cl trigonal pyramids, and edges with two OYb3O tetrahedra. The O–Cl bond length is 1.89 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Yb and one Cl atom. The O–Cl bond length is 1.59 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.35 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Yb atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. In the eighth O site, O is bonded to three Yb and one O atom to form distorted OYb3O trigonal pyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with four OYb3O tetrahedra, and a cornercorner with one OYb3Cl trigonal pyramid. The O–O bond length is 1.44 Å. In the ninth O site, O is bonded to three Yb and one O atom to form distorted OYb3O tetrahedra that share a cornercorner with one YbO7 pentagonal bipyramid, corners with three OYb3Cl trigonal pyramids, an edgeedge with one OYb3Cl trigonal pyramid, and a faceface with one OYb3O tetrahedra. The O–O bond length is 1.45 Å. In the tenth O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. In the eleventh O site, O is bonded to three Yb and one O atom to form distorted OYb3O tetrahedra that share a cornercorner with one YbO7 pentagonal bipyramid, corners with three OYb3Cl trigonal pyramids, an edgeedge with one OYb3Cl trigonal pyramid, and a faceface with one OYb3O tetrahedra. In the twelfth O site, O is bonded in an L-shaped geometry to one Yb and one O atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.63 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two O atoms.