DOI: 10.17188/1674583
title: Materials Data on V3P6H14(NO8)3 by Materials Project

description: V3P6NH6O24(NH4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonium molecules and one V3P6NH6O24 framework. In the V3P6NH6O24 framework, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–2.04 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. N3- is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.00 Å) and two longer (3.18 Å) N–O bond lengths. There are three inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the third 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V+4.33+, one P5+, and one N3- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+, one N3-, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V+4.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one V+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V+4.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.33+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom.