Materials Data on CsPr9Nb(Br5N2)3 by Materials Project

Abstract

CsPr9Nb(N2Br5)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are three shorter (3.77 Å) and six longer (3.79 Å) Cs–Br bond lengths. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. Both Pr–N bond lengths are 2.30 Å. There are a spread of Pr–Br bond distances ranging from 3.12–3.40 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 3.04–3.28 Å. Nb5+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent N3- atoms. All Nb–N bond lengths are 2.15 Å. N3- is bonded to three Pr3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing NPr3Nb trigonal pyramids. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms.