Materials Data on Ba2MoO3F4 by Materials Project

Ba2MoO3F4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are a spread of Ba–O bond distances ranging from 2.90–2.99 Å. There are a spread of Ba–F bond distances ranging from 2.71–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.10 Å. There are a spread of Ba–F bond distances ranging from 2.65–2.91 Å. Mo6+ is bonded to four O2- and two F1- atoms to form corner-sharing MoO4F2 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mo–O bond distances ranging from 1.77–2.01 Å. There are one shorter (2.10 Å) and one longer (2.15 Å) Mo–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Mo6+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Mo6+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Mo6+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.