Materials Data on NbBi2O5F by Materials Project

Abstract

Bi2NbO5F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Nb–O bond distances ranging from 1.89–2.03 Å. The Nb–F bond length is 2.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.74 Å. The Bi–F bond length is 2.60 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.47 Å. The Bi–F bond length is 2.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. F1- is bonded in a 1-coordinate geometry to one Nb5+ and two Bi3+ atoms.