Materials Data on Mg3H43C12O12F by Materials Project
Mg3C11H39O11FCH3OH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methanol molecules and two Mg3C11H39O11F clusters. In each Mg3C11H39O11F cluster, there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form distorted MgO4F2 octahedra that share corners with four CH3O tetrahedra and edges with five MgO5F octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.08 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form MgO5F octahedra that share a cornercorner with one MgO5F octahedra, corners with five CH3O tetrahedra, and edges with three MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. The Mg–F bond length is 2.23 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form MgO5F octahedra that share a cornercorner with one MgO5F octahedra, corners with five CH3O tetrahedra, and edges with three MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. The Mg–F bond length is 2.21 Å. There are eleven inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.42 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.42 Å. In the third C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with three MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the fourth C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with three MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. In the fifth C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MgO5F octahedra. The corner-sharing octahedral tilt angles are 50°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the sixth C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MgO5F octahedra. The corner-sharing octahedral tilt angles are 46°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the seventh C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MgO5F octahedra. The corner-sharing octahedral tilt angles are 54°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the eighth C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MgO5F octahedra. The corner-sharing octahedral tilt angles are 47°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the ninth C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MgO5F octahedra. The corner-sharing octahedral tilt angles are 51°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the tenth C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MgO5F octahedra. The corner-sharing octahedral tilt angles are 53°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the eleventh C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.11 Å. The C–O bond length is 1.42 Å. There are thirty-nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one C2-, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one C2-, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one C2-, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one C2-, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one C2- and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one C2-, and one H1+ atom. In the seventh O2- site, O2- is bonded to one Mg2+, one C2-, and two H1+ atoms to form distorted corner-sharing OMgH2C tetrahedra. In the eighth O2- site, O2- is bonded to one Mg2+, one C2-, and two H1+ atoms to form distorted corner-sharing OMgH2C tetrahedra. In the ninth O2- site, O2- is bonded to three Mg2+ and one C2- atom to form distorted OMg3C tetrahedra that share corners with three OMgH2C tetrahedra and an edgeedge with one OMg3C tetrahedra. In the tenth O2- site, O2- is bonded to three Mg2+ and one C2- atom to form distorted OMg3C tetrahedra that share corners with three OMgH2C tetrahedra and an edgeedge with one OMg3C tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one C2-, and one H1+ atom. F1- is bonded in a see-saw-like geometry to four Mg2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1664320
- Report Number(s):
- mp-1202086
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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