Materials Data on AgP2H8SN7O2 by Materials Project

Abstract

AgP2N7H8SO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AgP2N7H8SO2 ribbons oriented in the (0, 0, 1) direction. Ag1+ is bonded in a distorted linear geometry to two N+1.86- atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Ag–N bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N+1.86- atoms to form PN4 tetrahedra that share a cornercorner with one PN4 tetrahedra and a cornercorner with one SN2O2 tetrahedra. There are a spread of P–N bond distances ranging from 1.62–1.67 Å. In the second P5+ site, P5+ is bonded to four N+1.86- atoms to form PN4 tetrahedra that share a cornercorner with one PN4 tetrahedra and a cornercorner with one SN2O2 tetrahedra. There are a spread of P–N bond distances ranging from 1.56–1.73 Å. There are seven inequivalent N+1.86- sites. In the first N+1.86- site, N+1.86- is bonded in a distorted trigonal planar geometry to one Ag1+, one P5+, and one S2- atom. The N–S bond length is 1.65 Å. In the second N+1.86- site, N+1.86- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one P5+, and one S2- atom. The N–S bond length is 1.62 Å. In the third N+1.86- site, N+1.86- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.06 Å) N–H bond length. In the fifth N+1.86- site, N+1.86- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. The N–H bond length is 1.02 Å. In the sixth N+1.86- site, N+1.86- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N+1.86- site, N+1.86- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. S2- is bonded to two N+1.86- and two O2- atoms to form SN2O2 tetrahedra that share corners with two PN4 tetrahedra. There is one shorter (1.45 Å) and one longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.