Materials Data on NaMgAl3Si3O16 by Materials Project

Abstract

NaMgAl3Si3O16 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.88 Å. Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with three AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.23 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and a cornercorner with one MgO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and a cornercorner with one MgO5 trigonal bipyramid. There is two shorter (1.73 Å) and two longer (1.79 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and a cornercorner with one MgO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.73–1.85 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one MgO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one MgO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one MgO5 trigonal bipyramid. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Mg, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Al, and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Mg, one Al, and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mg atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mg atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in an L-shaped geometry to one Na and one O atom.