Materials Data on CsLu4F13 by Materials Project

Abstract

CsLu4F13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.21 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.00–3.32 Å. There are eight inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of corner and edge-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.15–2.27 Å. In the second Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of corner and edge-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.15–2.26 Å. In the third Lu3+ site, Lu3+ is bonded to seven F1- atoms to form distorted LuF7 pentagonal bipyramids that share corners with three LuF7 pentagonal bipyramids, a cornercorner with one LuF6 pentagonal pyramid, an edgeedge with one LuF7 pentagonal bipyramid, and an edgeedge with one LuF6 pentagonal pyramid. There are a spread of Lu–F bond distances ranging from 2.14–2.36 Å. In the fourth Lu3+ site, Lu3+ is bonded to seven F1- atoms to form LuF7 pentagonal bipyramids that share corners with three LuF7 pentagonal bipyramids, a cornercorner with one LuF6 pentagonal pyramid, an edgeedge with one LuF7 pentagonal bipyramid, and an edgeedge with one LuF6 pentagonal pyramid. There are a spread of Lu–F bond distances ranging from 2.13–2.28 Å. In the fifth Lu3+ site, Lu3+ is bonded to seven F1- atoms to form LuF7 pentagonal bipyramids that share corners with three LuF7 pentagonal bipyramids, a cornercorner with one LuF6 pentagonal pyramid, and edges with two equivalent LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.11–2.25 Å. In the sixth Lu3+ site, Lu3+ is bonded to seven F1- atoms to form LuF7 pentagonal bipyramids that share corners with three LuF7 pentagonal bipyramids, a cornercorner with one LuF6 pentagonal pyramid, and edges with two equivalent LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.11–2.25 Å. In the seventh Lu3+ site, Lu3+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing LuF6 pentagonal pyramids. There are a spread of Lu–F bond distances ranging from 2.04–2.21 Å. In the eighth Lu3+ site, Lu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing LuF6 pentagonal pyramids. There are a spread of Lu–F bond distances ranging from 2.04–2.19 Å. There are twenty-seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Lu3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Lu3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Lu3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Lu3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Lu3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Lu3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two Lu3+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two Lu3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two Lu3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two equivalent Lu3+ atoms. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Lu3+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Lu3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two equivalent Lu3+ atoms. In the twenty-first F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-second F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-third F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms.