DOI: 10.17188/1701640
title: Materials Data on Ca6Mn3Al(SiO6)4 by Materials Project

description: Ca6Mn3Al(SiO6)4 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.56 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.56 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. There are three inequivalent Mn+5.67+ sites. In the first Mn+5.67+ site, Mn+5.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.80–2.04 Å. In the second Mn+5.67+ site, Mn+5.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.80–2.03 Å. In the third Mn+5.67+ site, Mn+5.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.79–2.05 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There is one shorter (1.65 Å) and three 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 four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+5.67+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+5.67+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+5.67+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+5.67+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+5.67+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+5.67+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one Mn+5.67+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one Mn+5.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Mn+5.67+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one Al3+ atom.