Materials Data on Mo2H3(CO2)4 by Materials Project

Abstract

Mo2H3(CO2)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four Mo2H3(CO2)4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted edge-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 2.19–2.50 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted edge-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 2.19–2.52 Å. There are four inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.25+ site, C+0.25+ 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 1.28 Å. In the third C+0.25+ site, C+0.25+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the fourth C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ and one C+0.25+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and one C+0.25+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom.