Materials Data on Y3BrO4 by Materials Project
Y3O4Br crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Br1- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.32 Å. Both Y–Br bond lengths are 3.24 Å. In the second Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. Br1- is bonded in a 4-coordinate geometry to four equivalent Y3+ atoms.