Materials Data on Ba4Mo2O6F13 by Materials Project
Ba4Mo2O6F13 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to three O and seven F atoms. There are two shorter (2.94 Å) and one longer (3.01 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.73–2.92 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.65 Å) and one longer (2.87 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.68–2.85 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to two O and nine F atoms. There are one shorter (3.06 Å) and one longer (3.20 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.73–2.96 Å. Mo is bonded to three O and three F atoms to form distorted corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.72–1.91 Å. There are a spread of Mo–F bond distances ranging from 2.02–2.25 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and two equivalent Mo atoms. In the third O site, O is bonded in an L-shaped geometry to two Ba atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one Mo atom. There are eight inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Ba atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Mo atom. In the third F site, F is bonded to three Ba and one Mo atom to form FBa3Mo tetrahedra that share corners with three equivalent FBa4 tetrahedra and an edgeedge with one FBa3Mo tetrahedra. In the fourth F site, F is bonded in a water-like geometry to two Ba atoms. In the fifth F site, F is bonded to four Ba atoms to form corner-sharing FBa4 tetrahedra. In the sixth F site, F is bonded in a water-like geometry to two equivalent Ba atoms. In the seventh F site, F is bonded in a distorted single-bond geometry to two Ba and one Mo atom. In the eighth F site, F is bonded in a water-like geometry to two Ba atoms.