DOI: 10.17188/1739651
title: Materials Data on Yb5ErCl13 by Materials Project

description: Yb5ErCl13 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to seven Cl1- atoms to form distorted YbCl7 pentagonal bipyramids that share a cornercorner with one ErCl7 pentagonal bipyramid, corners with three YbCl7 pentagonal bipyramids, an edgeedge with one ErCl7 pentagonal bipyramid, and edges with three YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.70–2.92 Å. In the second Yb2+ site, Yb2+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and corner-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.73–2.94 Å. In the third Yb2+ site, Yb2+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and corner-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.74–2.92 Å. In the fourth Yb2+ site, Yb2+ is bonded to seven Cl1- atoms to form distorted YbCl7 pentagonal bipyramids that share a cornercorner with one ErCl7 pentagonal bipyramid, corners with three YbCl7 pentagonal bipyramids, an edgeedge with one ErCl7 pentagonal bipyramid, and edges with three YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.71–2.90 Å. In the fifth Yb2+ site, Yb2+ is bonded to seven Cl1- atoms to form distorted YbCl7 pentagonal bipyramids that share corners with two equivalent ErCl7 pentagonal bipyramids, corners with four YbCl7 pentagonal bipyramids, and edges with five YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.74–2.95 Å. In the sixth Yb2+ site, Yb2+ is bonded to seven Cl1- atoms to form distorted YbCl7 pentagonal bipyramids that share corners with six YbCl7 pentagonal bipyramids, an edgeedge with one ErCl7 pentagonal bipyramid, and edges with four YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.73–2.94 Å. In the seventh Yb2+ site, Yb2+ is bonded to seven Cl1- atoms to form distorted YbCl7 pentagonal bipyramids that share corners with two equivalent ErCl7 pentagonal bipyramids, corners with four YbCl7 pentagonal bipyramids, edges with two equivalent ErCl7 pentagonal bipyramids, and edges with three YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.70–3.03 Å. In the eighth Yb2+ site, Yb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.70–3.23 Å. In the ninth Yb2+ site, Yb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.73–3.11 Å. In the tenth Yb2+ site, Yb2+ is bonded in a 7-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.70–3.27 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven Cl1- atoms to form distorted ErCl7 pentagonal bipyramids that share corners with six YbCl7 pentagonal bipyramids and edges with five YbCl7 pentagonal bipyramids. There are a spread of Er–Cl bond distances ranging from 2.65–2.95 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.61–3.09 Å. There are twenty-six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Yb2+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClYb3Er tetrahedra. In the second Cl1- site, Cl1- is bonded to four Yb2+ atoms to form a mixture of distorted edge and corner-sharing ClYb4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Yb2+ atoms to form distorted ClYb4 tetrahedra that share corners with two equivalent ClYb3Er tetrahedra and edges with three ClYb4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to three Yb2+ and one Er3+ atom to form distorted ClYb3Er tetrahedra that share corners with two equivalent ClYb4 tetrahedra and edges with three ClYb3Er tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Yb2+ and one Er3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Yb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Yb2+ and one Er3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Yb2+ and one Er3+ atom. In the ninth Cl1- site, Cl1- is bonded to four Yb2+ atoms to form a mixture of distorted edge and corner-sharing ClYb4 tetrahedra. In the tenth Cl1- site, Cl1- is bonded to three Yb2+ and one Er3+ atom to form distorted ClYb3Er tetrahedra that share corners with four ClYb4 tetrahedra and edges with four ClYb3Er tetrahedra. In the eleventh Cl1- site, Cl1- is bonded to three Yb2+ and one Er3+ atom to form distorted ClYb3Er tetrahedra that share corners with four ClYb4 tetrahedra and edges with four ClYb3Er tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to four Yb2+ atoms to form a mixture of distorted edge and corner-sharing ClYb4 tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded to three Yb2+ and one Er3+ atom to form distorted ClYb3Er tetrahedra that share corners with four ClYb3Er tetrahedra and edges with four ClYb4 tetrahedra. In the fourteenth Cl1- site, Cl1- is bonded to three Yb2+ and one Er3+ atom to form distorted ClYb3Er tetrahedra that share corners with four ClYb4 tetrahedra and edges with four ClYb3Er tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Yb2+ and one Er3+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb2+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb2+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two Yb2+ and one Er3+ atom. In the twentieth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Yb2+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb2+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Yb2+ and one Er3+ atom. In the twenty-third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Yb2+ and one Er3+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Yb2+ and one Er3+ atom. In the twenty-fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Yb2+ and one Er3+ atom. In the twenty-sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Yb2+ atoms.