DOI: 10.17188/1678197
title: Materials Data on Mg5Mn3Zn4(SiO6)4 by Materials Project

description: Mg5Mn3Zn4(SiO6)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.00–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mg–O bond distances ranging from 2.02–2.11 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.32 Å. There are three inequivalent Mn+4.67+ sites. In the first Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.79–2.18 Å. In the second Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.15 Å. In the third Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.15 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Zn–O bond distances ranging from 1.96–2.02 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Mn+4.67+ atom. In the second O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two Mn+4.67+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one Mn+4.67+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mn+4.67+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mn+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Mn+4.67+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Mn+4.67+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Mn+4.67+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mn+4.67+, one Zn2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mn+4.67+, one Zn2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mn+4.67+, one Zn2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom.