Materials Data on Mn9Zn6Si4(SbO14)2 by Materials Project

Abstract

Mn9Zn6Si4(SbO14)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mn–O bond distances ranging from 2.08–2.39 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.23–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, corners with three SiO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–65°. There are four shorter (2.14 Å) and one longer (2.21 Å) Mn–O bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with two MnO5 trigonal bipyramids, edges with three MnO6 octahedra, and edges with three equivalent SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.41 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, corners with two MnO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.20–2.28 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, corners with four SiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Zn–O bond distances ranging from 2.00–2.54 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra, corners with two MnO5 trigonal bipyramids, and corners with three equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and corners with four MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, corners with two MnO5 trigonal bipyramids, and edges with six MnO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.13 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Sb5+ atom to form distorted corner-sharing OMn3Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+, one Si4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+, one Zn2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Zn2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Sb5+ atom. In the eleventh O2- site, O2- is bonded to two Mn2+ and two Zn2+ atoms to form corner-sharing OMn2Zn2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Mn2+, one Zn2+, and one Sb5+ atom to form distorted corner-sharing OMn2ZnSb tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Zn2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded to two equivalent Mn2+, one Zn2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMn2ZnSb tetrahedra.