Materials Data on MnZn5(BO5)2 by Materials Project

Abstract

MnZn5(BO5)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four ZnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–62°. There are a spread of Mn–O bond distances ranging from 2.00–2.12 Å. There are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with three ZnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Zn–O bond distances ranging from 1.92–2.28 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Zn–O bond distances ranging from 2.04–2.21 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two ZnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Zn–O bond distances ranging from 1.99–2.24 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent ZnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with seven ZnO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Zn–O bond distances ranging from 2.03–2.30 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–65°. There are a spread of Zn–O bond distances ranging from 2.02–2.19 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Zn2+ atoms to form OZn5 square pyramids that share corners with two equivalent OMn2Zn3 square pyramids, corners with three OZn4 tetrahedra, edges with three OZn5 square pyramids, and an edgeedge with one OZn4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mn4+ and three Zn2+ atoms to form distorted OMn2Zn3 square pyramids that share corners with two equivalent OZn5 square pyramids, corners with three OZn4 tetrahedra, edges with three OZn5 square pyramids, and an edgeedge with one OMn2Zn2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with three OZn5 square pyramids, corners with three OZn4 tetrahedra, and an edgeedge with one OZn5 square pyramid. In the sixth O2- site, O2- is bonded to two equivalent Mn4+ and two Zn2+ atoms to form OMn2Zn2 tetrahedra that share corners with three OZn5 square pyramids, corners with three OZn4 tetrahedra, and an edgeedge with one OMn2Zn3 square pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn4+, two equivalent Zn2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn4+, two equivalent Zn2+, and one B3+ atom.