Materials Data on KBa7Al15Si17O64 by Materials Project

Abstract

KBa7Al15Si17O64 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.65–3.22 Å. There are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.44 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.37 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.41 Å. In the fifth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.16 Å. In the sixth Ba site, Ba is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.33 Å. In the seventh Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.30 Å. There are fifteen 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 1.74–1.79 Å. In the third 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 fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.77 Å) Al–O bond length. In the fifth 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 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 1.75–1.78 Å. In the seventh 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 1.73–1.79 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 a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the tenth 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 1.71–1.80 Å. In the eleventh 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 1.73–1.80 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 1.72–1.79 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 1.73–1.79 Å. In the fourteenth 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 1.75–1.78 Å. In the fifteenth 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 1.73–1.78 Å. There are seventeen 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 SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second 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 1.62–1.66 Å. In the third 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 fourth 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 1.61–1.69 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 1.62–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 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 1.62–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth 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 1.63–1.65 Å. In the eleventh 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 1.62–1.68 Å. In the twelfth 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 1.61–1.68 Å. In the thirteenth 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 1.62–1.67 Å. In the fourteenth 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 1.63–1.65 Å. In the fifteenth 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 1.63–1.66 Å. In the sixteenth 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 1.62–1.67 Å. In the seventeenth 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 1.63–1.66 Å. There are sixty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ba, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ba, one Al, and one Si atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ba, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one Ba, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one K, one Ba, one Al, and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one K, one Al, and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to two Ba, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ba, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the thirty-second O site, O is bonded in a distorted bent