Materials Data on Na7Al12Si12H6ClO48 by Materials Project

Abstract

Na7Al12Si12H6O48Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.92 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.92 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to one H and five O atoms. The Na–H bond length is 2.38 Å. There are a spread of Na–O bond distances ranging from 2.27–2.74 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to three O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.38–2.74 Å. The Na–Cl bond length is 2.55 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to one H and five O atoms. The Na–H bond length is 2.34 Å. There are a spread of Na–O bond distances ranging from 2.22–2.81 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to one H, three O, and one Cl atom. The Na–H bond length is 2.60 Å. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. The Na–Cl bond length is 2.53 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form distorted AlO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.88 Å. In the second Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.91 Å. In the third Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.95 Å. In the fourth Al site, Al is bonded to four O atoms to form distorted AlO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.90 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.92 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.77 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.78 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.91 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si site, Si is bonded to four O 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 fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.77 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.57–1.73 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.76 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.59–1.76 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.76 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.99 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Al, one Si, and one H atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, one Si, and one H atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Al, one Si, and one H atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, one Al, one Si, and one H atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the seventh O site, O is bonded in a linear geometry to one Al and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, 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 distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Al, one Si, and one H atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two Na, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirty-second O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Na, one Al, and one Si atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a 3-coordinate geometry to one Al, one Si, and one H atom. In the forty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-sixth