Materials Data on P2H6C5N2Cl4O by Materials Project
C5P2N2H6OCl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3-dimethyl-1,3-(tetrachloro-1,3-diphosphetane-1,3-diyl)urea molecules. there are five inequivalent C+0.80- sites. In the first C+0.80- site, C+0.80- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C+0.80- site, C+0.80- is bonded to two P5+ and two Cl1- atoms to form edge-sharing CP2Cl2 tetrahedra. Both C–P bond lengths are 1.92 Å. There is one shorter (1.76 Å) and one longer (1.78 Å) C–Cl bond length. In the third C+0.80- site, C+0.80- is bonded to two P5+ and two Cl1- atoms to form edge-sharing CP2Cl2 tetrahedra. Both C–P bond lengths are 1.92 Å. There is one shorter (1.76 Å) and one longer (1.78 Å) C–Cl bond length. In the fourth C+0.80- site, C+0.80- is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.40 Å. The C–O bond length is 1.24 Å. In the fifth C+0.80- site, C+0.80- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to two C+0.80- and one N3- atom. The P–N bond length is 1.72 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to two C+0.80- and one N3- atom. The P–N bond length is 1.72 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+0.80- and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+0.80- and one P5+ atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. O2- is bonded in a single-bond geometry to one C+0.80- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom.