Materials Data on Y3TlF10 by Materials Project

Abstract

Y3TlF10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.41 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.40 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of Tl–F bond distances ranging from 2.84–3.28 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of Tl–F bond distances ranging from 2.78–3.38 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ and two Tl1+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ and two Tl1+ atoms. In the third F1- site, F1- is bonded to three Y3+ and one Tl1+ atom to form a mixture of distorted corner and edge-sharing FY3Tl tetrahedra. In the fourth F1- site, F1- is bonded to three Y3+ and one Tl1+ atom to form a mixture of distorted corner and edge-sharing FY3Tl tetrahedra. In the fifth F1- site, F1- is bonded to three equivalent Y3+ and one Tl1+ atom to form a mixture of distorted corner and edge-sharing FY3Tl tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Y3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ and two Tl1+ atoms.