Materials Data on MnGa2P3H4NO14 by Materials Project

Abstract

MnGa2P3NH4O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. Ga+2.50+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ga–O bond distances ranging from 1.84–2.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO5 trigonal bipyramids and an edgeedge with one MnO6 octahedra. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. 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 four O2- atoms. There are two shorter (2.94 Å) and two longer (3.13 Å) N–O bond lengths. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.50+, one P5+, and one N3- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+, one P5+, and one N3- atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Ga+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two H1+ atoms.