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(CrO4)4(C4NH11)3(CN3H6)4C4NH10 is Pyrite structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four cq4 molecules, four guanidinium molecules, one tetramethylammonium molecule, and three tetramethylammonium molecules.
CrC2H4O7NH2H2NH2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; four hydroxylamine molecules; and two CrC2H4O7 ribbons oriented in the (0, 0, 1) direction. In each CrC2H4O7 ribbon, Cr4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.44 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.21–1.48 Å. There are four 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 1.00 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. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cr4+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr4+, one C4+, and one H1+ atom.
CrO4(CN3H6)2 is alpha Pu-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cq4 molecules and four guanidinium molecules.
CrC4NH4O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.04 Å) Cr–O bond lengths. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. N3- is bonded to eight equivalent O2- atoms to form distorted edge-sharing NO8 hexagonal bipyramids. There are four shorter (3.10 Å) and four longer (3.12 Å) N–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and two equivalent N3- atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent H1+ atoms.
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
Cr2O7(C5H14N3)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four schembl668226 molecules and two Cr2O7 clusters. In each Cr2O7 cluster, there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.78 Å. In the second Cr2+ site, Cr2+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom.