Materials Data on BH6Ru3C6O19F4 by Materials Project

Abstract

Ru3H6(C3O8)2BO3F4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two Ru3H6(C3O8)2 clusters and two BO3F4 ribbons oriented in the (1, 0, 0) direction. In each Ru3H6(C3O8)2 cluster, there are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ru–O bond distances ranging from 1.71–2.15 Å. In the second Ru3+ site, Ru3+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ru–O bond distances ranging from 1.71–2.06 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.26 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ru3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ru3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ru3+ atom. In each BO3F4 ribbon, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two F1- atoms. There are one shorter (2.65 Å) and one longer (2.81 Å) O–F bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one F1- atom. The O–F bond length is 2.73 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ and one O2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ and one O2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ and one O2- atom.