Materials Data on RbEr3F10 by Materials Project

Abstract

RbEr3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.37 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.36 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent Er3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Er3+ atoms. In the fourth F1- site, F1- is bonded to one Rb1+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing FRbEr3 tetrahedra. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Er3+ atoms. In the sixth F1- site, F1- is bonded to one Rb1+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing FRbEr3 tetrahedra. In the seventh F1- site, F1- is bonded to one Rb1+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing FRbEr3 tetrahedra.