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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗