Materials Data on Ca4Mn5Al(Si3O14)2 by Materials Project

Abstract

Ca4Mn5Al(Si3O14)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.65 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with five SiO4 tetrahedra, edges with four MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.60 Å. There are five inequivalent Mn+4.20+ sites. In the first Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.89–2.29 Å. In the second Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. In the third Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.25 Å. In the fourth Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the fifth Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.02 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, corners with three MnO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with five MnO6 octahedra, and corners with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, corners with three equivalent CaO7 pentagonal bipyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+4.20+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+4.20+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mn+4.20+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn+4.20+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn+4.20+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Mn+4.20+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Mn+4.20+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two Mn+4.20+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mn+4.20+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+4.20+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Mn+4.20+ atoms.