Materials Data on MnZnNiP2O9 by Materials Project

Abstract

MnNiZnP2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four ZnO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Mn–O bond distances ranging from 1.78–2.13 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four ZnO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent ZnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent ZnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Zn–O bond distances ranging from 2.08–2.46 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Zn–O bond distances ranging from 2.08–2.49 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent MnO6 octahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent MnO6 octahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with four ZnO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with four ZnO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Ni4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Ni4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Zn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Mn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Mn2+ and one P5+ atom.