Materials Data on Na4Al3Si3NO13 by Materials Project

Abstract

Na4Al3Si3NO13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.58–2.77 Å. In the second Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.58–2.78 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share corners with three NaO7 hexagonal pyramids, an edgeedge with one NaO7 hexagonal pyramid, edges with three AlO4 tetrahedra, and edges with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.57–2.84 Å. In the fourth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share corners with three NaO7 hexagonal pyramids, an edgeedge with one NaO7 hexagonal pyramid, edges with three AlO4 tetrahedra, and edges with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.56–2.85 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two NaO7 hexagonal pyramids. All Al–O bond lengths are 1.74 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.74 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent NaO7 hexagonal pyramids. There are a spread of Al–O bond distances ranging from 1.73–1.75 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent NaO7 hexagonal pyramids. All Al–O bond lengths are 1.74 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with four NaO7 hexagonal pyramids. There is three shorter (1.74 Å) and one longer (1.75 Å) Al–O bond length. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra and edges with two equivalent NaO7 hexagonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra and edges with two equivalent NaO7 hexagonal pyramids. All Si–O bond lengths are 1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra and edges with two NaO7 hexagonal pyramids. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra and edges with four NaO7 hexagonal pyramids. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.28 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one N1+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one N1+ atom. The O–N bond length is 1.28 Å.