Materials Data on PH8C2NO2 by Materials Project

Abstract

C2PNH8O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two C2PNH8O2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent C3- sites. In the first C3- site, C3- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.85 Å. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the second C3- site, C3- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to two C3- and two O2- atoms to form distorted PC2O2 tetrahedra that share a cornercorner with one NH3C tetrahedra. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. N3- is bonded to one C3- and three H1+ atoms to form distorted NH3C tetrahedra that share a cornercorner with one PC2O2 tetrahedra. All N–H bond lengths are 1.06 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom.