Materials Data on MgH4(CO)4 by Materials Project

Abstract

Mg(HCOO)2(CH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twenty-four methane molecules and one Mg(HCOO)2 framework. In the Mg(HCOO)2 framework, there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. There are six inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ 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 (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C+0.50+ site, C+0.50+ 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 (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+0.50+ site, C+0.50+ 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 (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+0.50+ site, C+0.50+ 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 (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C+0.50+ site, C+0.50+ 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 (1.25 Å) and one longer (1.29 Å) C–O bond length. In the sixth C+0.50+ site, C+0.50+ 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 (1.25 Å) and one longer (1.29 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C+0.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one C+0.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C+0.50+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one C+0.50+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one C+0.50+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one C+0.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C+0.50+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one C+0.50+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C+0.50+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one C+0.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C+0.50+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one C+0.50+ atom.