DOI: 10.17188/1701257
title: Materials Data on Mn3P2O15 by Materials Project

description: Mn3P2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mn–O bond distances ranging from 1.87–2.29 Å. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mn–O bond distances ranging from 1.81–2.24 Å. In the third Mn7+ site, Mn7+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn7+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (2.74 Å) O–O bond length. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two O2- atoms. The O–O bond length is 3.11 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mn7+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and two O2- atoms. There is one shorter (1.28 Å) and one longer (2.63 Å) O–O bond length. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of O–O bond distances ranging from 2.52–3.02 Å. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one P+4.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one P+4.50+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two Mn7+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn7+ and one P+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and two O2- atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one P+4.50+ and one O2- atom.