Materials Data on CaLaMgAl2Si3HO13 by Materials Project

Abstract

CaMgLaAl2Si3HO13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.56 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.21 Å. La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent AlO6 octahedra. There is two shorter (1.85 Å) and four longer (2.00 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.93 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 corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. 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 MgO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is one shorter (1.61 Å) and three longer (1.65 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 MgO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, two equivalent Al3+, and one H1+ atom. In the seventh O2- site, O2- is bonded to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCaMgAlSi tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one La3+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Al3+ atoms.