Materials Data on KYb3F10 by Materials Project
KYb3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.21 Å. In the second K1+ site, K1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are three shorter (2.64 Å) and one longer (2.65 Å) K–F bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.25–2.33 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.26–2.33 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three equivalent Yb3+ atoms to form a mixture of corner and edge-sharing FKYb3 tetrahedra. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Yb3+ atoms. In the third F1- site, F1- is bonded to one K1+ and three Yb3+ atoms to form a mixture of corner and edge-sharing FKYb3 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Yb3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Yb3+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three Yb3+ atoms to form a mixture of distorted corner and edge-sharing FKYb3 tetrahedra. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Yb3+ atoms.