Materials Data on RbPrTiNbO6F by Materials Project

Abstract

RbPrTiNbO6F crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.16 Å) and four longer (3.17 Å) Rb–O bond lengths. Pr3+ is bonded to ten O2- and two equivalent F1- atoms to form a mixture of corner and face-sharing PrO10F2 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.65–2.75 Å. Both Pr–F bond lengths are 2.70 Å. Ti4+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.28 Å. Both Ti–F bond lengths are 1.99 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Pr3+, one Ti4+, and one Nb5+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms.