DOE OSTI2020
Yb6Cl13 is Baddeleyite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Yb+2.17+ sites. In the first Yb+2.17+ site, Yb+2.17+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.74–2.87 Å. In the second Yb+2.17+ site, Yb+2.17+ is bonded in a 7-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.73–3.31 Å. In the third Yb+2.17+ site, Yb+2.17+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.75–2.86 Å. In the fourth Yb+2.17+ site, Yb+2.17+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.78–2.92 Å. In the fifth Yb+2.17+ site, Yb+2.17+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.76–2.95 Å. In the sixth Yb+2.17+ site, Yb+2.17+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.73–3.20 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Yb+2.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Yb+2.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.17+ atoms. In the sixth Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.17+ atoms. In the eighth Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Yb+2.17+ atoms. In the tenth Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Yb+2.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of corner and edge-sharing ClYb4 tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.17+ atoms.