Materials Data on P6H17S6(NO)7 by Materials Project

Abstract

P6N7H9S6O3(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight water molecules and one P6N7H9S6O3 cluster. In the P6N7H9S6O3 cluster, there are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one S2- atom to form corner-sharing PSN3 tetrahedra. There is one shorter (1.66 Å) and two longer (1.71 Å) P–N bond length. The P–S bond length is 1.92 Å. In the second P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.66–1.73 Å. The P–S bond length is 1.91 Å. In the third P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There is one shorter (1.67 Å) and two longer (1.72 Å) P–N bond length. The P–S bond length is 1.92 Å. In the fourth P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.66–1.73 Å. The P–S bond length is 1.92 Å. In the fifth P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.67–1.73 Å. The P–S bond length is 1.91 Å. In the sixth P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.67–1.74 Å. The P–S bond length is 1.91 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.11 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.08 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.13 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.49 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.58 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.43 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth 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 seventh 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 eighth 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 ninth 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 six inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.