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(MoO4)4(N(CH3)4)2(CN3H6)4C4NH11C4NH9 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four guanidinium molecules, four molybdenum;tetrahydrate molecules, one tetramethylammonium molecule, one tetramethylammonium molecule, and two tetramethylammonium molecules.
Mo2C5N3H5O14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent NO6 pentagonal pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one NO6 pentagonal pyramid. There are a spread of Mo–O bond distances ranging from 1.71–2.29 Å. There are three 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 1.11 Å. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. 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 1.11 Å. There is one shorter (1.23 Å) and one longer (1.31 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 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six O2- atoms to form distorted NO6 pentagonal pyramids that share corners with two equivalent MoO6 octahedra and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–77°. There are a spread of N–O bond distances ranging from 2.78–3.22 Å. In the second N3- site, N3- is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of N–O bond distances ranging from 2.86–3.20 Å. There are three 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mo6+ and two equivalent N3- atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one C4+, and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and three N3- atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one C4+, and one N3- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one N3- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+, one C4+, and one N3- atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Mo4NH2O14N(CH3)4(H2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of eight hydrogen molecules; four tetramethylammonium molecules; and two Mo4NH2O14 ribbons oriented in the (0, 1, 0) direction. In each Mo4NH2O14 ribbon, there are three inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.58 Å. In the second Mo4+ site, Mo4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.64 Å. In the third Mo4+ site, Mo4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.91–2.35 Å. N3- is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.82 Å) and two longer (3.00 Å) N–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent N3- and one O2- atom. The O–O bond length is 1.23 Å. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three Mo4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ and one N3- atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
MoO4(CN3H6)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four guanidinium molecules and two molybdenum;tetrahydrate molecules.
Mo3O10N(CH3)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight tetramethylammonium molecules and one Mo3O10 framework. In the Mo3O10 framework, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in an octahedral geometry to six equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one O2- atom. The O–O bond length is 3.21 Å. In the fourth O2- site, O2- is bonded in an octahedral geometry to six equivalent O2- atoms.