DOI: 10.17188/1679839
title: Materials Data on Na12Mg5Al2Si29O72 by Materials Project

description: Na12Mg5Al2Si29O72 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.43 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.38 Å) and four longer (2.45 Å) Na–O bond lengths. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.84 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.87 Å. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.80 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.80 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.38 Å) and four longer (2.45 Å) Na–O bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent SiO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.23 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent SiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.25 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent SiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.25 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.09 Å. There are fifteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two SiO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–64°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO6 octahedra, a cornercorner with one SiO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fourth Si site, Si is bonded to six O atoms to form SiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Si–O bond distances ranging from 1.78–1.85 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO6 octahedra, corners with two AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO6 octahedra, a cornercorner with one SiO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–68°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two SiO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO6 octahedra, corners with two MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two SiO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–64°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO6 octahedra, corners with two MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two SiO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–64°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO6 octahedra, corners with two MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO6 octahedra, corners with two MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–69°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fourteenth Si site, Si is bonded to six O atoms to form SiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Si–O bond distances ranging from 1.79–1.88 Å. In the fifteenth Si site, Si is bonded to six O atoms to form SiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.78 Å) and four longer (1.84 Å) Si–O bond length. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the third O site, O is bonded to one Na, one Mg, and two Si atoms to form a mixture of distorted edge and corner-sharing ONaMgSi2 tetrahedra. In the fourth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the fifth O site, O is bonded to one Na, one Mg, and two Si atoms to form a mixture of distorted edge and corner-sharing ONaMgSi2 tetrahedra. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the seventh O site, O is bonded to one Na, two Al, and one Si atom to form a mixture of distorted edge and corner-sharing ONaAl2Si tetrahedra. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the eleventh O site, O is bonded to one Na, two Al, and one Si atom to form a mixture of distorted edge and corner-sharing ONaAl2Si tetrahedra. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded to one Na, one Mg, and two Si atoms to form a mixture of distorted edge and corner-sharing ONaMgSi2 tetrahedra. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the seventeenth O site, O is bonded to one Na, one Mg, and two Si atoms to form a mixture of distorted edge and corner-sharing ONaMgSi2 tetrahedra. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the nineteenth O site, O is bonded to one Na, one Mg, and two Si atoms to form a mixture of distorted edge and corner-sharing ONaMgSi2 tetrahedra. In the twentieth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-third O site, O is bonded to one Na, one Mg, and two Si atoms to form a mixture of distorted edge and corner-sharing ONaMgSi2 tetrahedra. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the twenty-fifth O site, O is bonded to one Na, one Mg, and two Si atoms to form a mixture of distorted edge and corner-sharing ONaMgSi2 tetrahedra. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-ninth O site, O is bonded to one Na, one Mg, and two Si atoms to form a mixture of distorted edge and corner-sharing ONaMgSi2 tetrahedra. In the thirtieth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the thirty-first O site, O is bonded to one Na, one Mg, and two Si atoms to form a mixture of distorted edge and corner-sharing ONaMgSi2 tetrahedra. In the thirty-second O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the thirty-fourth O site, O is bonded to one Na, one Mg, and two Si atoms to form a mixture of distorted edge and corner-sharing ONaMgSi2 tetrahedra. In the thirty-fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms.