DOI: 10.17188/1744521
title: Materials Data on Na2TlP3H7N3O8 by Materials Project

description: Na2TlP3N3H7O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three PN2O2 tetrahedra and edges with three NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.61 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PN2O2 tetrahedra and edges with three NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.80 Å. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–2.84 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with three NaO6 octahedra and corners with two PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is one shorter (1.69 Å) and one longer (1.70 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with three NaO6 octahedra and corners with two PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is one shorter (1.69 Å) and one longer (1.71 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with three NaO6 octahedra and corners with two PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There is one shorter (1.70 Å) and one longer (1.71 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.02 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 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 0.98 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Na1+, one Tl1+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.