DOI: 10.17188/1749804
title: Materials Data on Tl4P4N4O9 by Materials Project

description: Tl4P4N4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Tl+2.50+ sites. In the first Tl+2.50+ site, Tl+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–2.90 Å. In the second Tl+2.50+ site, Tl+2.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.58–3.09 Å. In the third Tl+2.50+ site, Tl+2.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 1.98–3.05 Å. In the fourth Tl+2.50+ site, Tl+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.65–3.18 Å. In the fifth Tl+2.50+ site, Tl+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.18 Å. In the sixth Tl+2.50+ site, Tl+2.50+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The Tl–N bond length is 3.19 Å. There are a spread of Tl–O bond distances ranging from 2.43–2.71 Å. In the seventh Tl+2.50+ site, Tl+2.50+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The Tl–N bond length is 3.19 Å. There are one shorter (2.34 Å) and two longer (2.65 Å) Tl–O bond lengths. In the eighth Tl+2.50+ site, Tl+2.50+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.51–3.26 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.63 Å) and one longer (1.64 Å) P–N bond length. Both P–O bond lengths are 1.52 Å. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.63 Å) and one longer (1.64 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.62 Å) and one longer (1.64 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.64 Å. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.62 Å) and one longer (1.65 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.63 Å) and one longer (1.64 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.63 Å) and one longer (1.64 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.63 Å) and one longer (1.64 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Tl+2.50+ and two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Tl+2.50+ and two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Tl+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Tl+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+2.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+2.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl+2.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl+2.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl+2.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl+2.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl+2.50+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl+2.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl+2.50+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Tl+2.50+ and one P5+ atom.