Materials Data on Ge3P6H42N12O25 by Materials Project

Abstract

(GeP2H6(NO4)2)6(NH4)12O2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of twelve ammonium molecules; two water molecules; and two GeP2H6(NO4)2 ribbons oriented in the (0, 1, 0) direction. In each GeP2H6(NO4)2 ribbon, there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent N and four equivalent O atoms to form GeN2O4 octahedra that share corners with four equivalent PO4 tetrahedra. Both Ge–N bond lengths are 1.99 Å. All Ge–O bond lengths are 1.90 Å. In the second Ge site, Ge is bonded to two equivalent N and four O atoms to form GeN2O4 octahedra that share corners with four PO4 tetrahedra. Both Ge–N bond lengths are 1.99 Å. All Ge–O bond lengths are 1.90 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GeN2O4 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GeN2O4 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ge and three H atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ge and three H atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom.