Materials Data on Mo5(O4F)3 by Materials Project
Mo5(O4F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Mo+5.40+ sites. In the first Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 1.80–2.07 Å. The Mo–F bond length is 2.20 Å. In the second Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 1.82–2.01 Å. The Mo–F bond length is 2.13 Å. In the third Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.80–2.08 Å. The Mo–F bond length is 2.19 Å. In the fourth Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form distorted corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.80–2.09 Å. The Mo–F bond length is 2.23 Å. In the fifth Mo+5.40+ site, Mo+5.40+ is bonded to four O2- and two F1- atoms to form corner-sharing MoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mo–O bond distances ranging from 1.85–2.00 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Mo–F bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Mo+5.40+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Mo+5.40+ atoms.