Materials Data on K2Mo2H12C4N(OF3)3 by Materials Project

Abstract

K2Mo2(OF3)3N(CH3)4 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of four tetramethylammonium molecules and two K2Mo2(OF3)3 sheets oriented in the (0, 1, 0) direction. In each K2Mo2(OF3)3 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.97 Å. There are a spread of K–F bond distances ranging from 2.81–3.11 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.90 Å. There are a spread of K–F bond distances ranging from 2.74–3.07 Å. Mo6+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing MoOF5 octahedra. The corner-sharing octahedral tilt angles are 10°. The Mo–O bond length is 1.71 Å. There are a spread of Mo–F bond distances ranging from 1.97–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two equivalent F1- atoms. Both O–F bond lengths are 2.84 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Mo6+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Mo6+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to two K1+ and two equivalent Mo6+ atoms.