DOI: 10.17188/1717371
title: Materials Data on Na5Ca4Al13Si11O48 by Materials Project

description: Na5Ca4Al13Si11O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.37 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.61 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.73 Å. In the fifth Na site, Na is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.87 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the second Ca site, Ca is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.46 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.51 Å. In the fourth Ca site, Ca is bonded in a pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.44 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the eighth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.81 Å. In the eleventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.79 Å. In the thirteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three 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 two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted linear geometry to one Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate 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 two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a linear geometry to two Si atoms. 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 bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Na and two Si atoms. 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 bent 150 degrees geometry to one Al and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. 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 distorted bent 150 degrees geometry to one Al and one Si atom. In the twenty-third O site, O is bonded in a T-shaped geometry to one Na and two Al atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Al atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Al atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Al atoms. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Ca and two Al atoms. In the thirty-second O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Al atoms. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two Na and two Al atoms. In the thirty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ca, and two Al atoms. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca, one Al, and one Si atom. In the fortieth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the forty-first O site, O is bonded in a 3-coordinate geometry to one Ca and two Al atoms. In the forty-second O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, and two Al atoms. In the forty-third O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Al atoms. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a distorted linear geometry to one Ca, one Al, and one Si atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.