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Materials Data on CoH24C2S2(N3O7)2 by Materials Project

Co(H2O)6(CN3H6)2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two cobalt hexahydrate molecules, four guanidinium molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗

Materials Data on MgC2S2(N3O7)2 by Materials Project

MgO6(CN3)2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidine molecules, two magnesium;dihydroxide;tetrahydrate molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗

Materials Data on FeH24C2S2(N3O7)2 by Materials Project

Fe(H2O)6(CN3H6)2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidinium molecules, two iron hexahydrate molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗

Materials Data on NiH24C2S2(N3O7)2 by Materials Project

Ni(H2O)6(CN3H6)2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidinium molecules, two nsvfpfuroxfzjs-uhfffaoysa-n molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗

Materials Data on Be(N3O7)2 by Materials Project

Be(NO3)4(NO)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen nitroxyl molecules and eight Be(NO3)4 clusters. In each Be(NO3)4 cluster, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.68 Å) Be–O bond length. There are two inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N+4.33+ site, N+4.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Be(N3O7)2 by Materials Project

Be(NO2)3Be(NO2)4(NO2)5(O2)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules, five nitrous acid molecules, one Be(NO2)3 cluster, and one Be(NO2)4 cluster. In the Be(NO2)3 cluster, Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.54–1.61 Å. There are three inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.34 Å) N–O bond length. In the second N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.37 Å) N–O bond length. In the third N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.31 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the Be(NO2)4 cluster, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.57–1.71 Å. There are four inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a water-like geometry to two O2- atoms. Both N–O bond lengths are 1.29 Å. In the second N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.28 Å) N–O bond length. In the third N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.35 Å) N–O bond length. In the fourth N+4.33+ site, N+4.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.18 Å) and one longer (2.04 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Be2+ and one N+4.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two N+4.33+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Be2+ and one N+4.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one N+4.33+ atom.

36 MATERIALS SCIENCE↗