Materials Data on Sb3P2H6C2NO9 by Materials Project

Abstract

(CH3)2Sb3P2NO9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four methane molecules and one Sb3P2NO9 sheet oriented in the (0, 0, 1) direction. In the Sb3P2NO9 sheet, there are three inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.51 Å. In the second Sb1- site, Sb1- is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.45 Å. In the third Sb1- site, Sb1- is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.94–2.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. N3- is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of N–O bond distances ranging from 2.86–3.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb1- and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Sb1- and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb1-, one P5+, and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb1- and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb1- atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb1- and two equivalent N3- atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb1- and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sb1- and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb1-, one P5+, and one N3- atom.