Materials Data on Ca2Al11Si13Ag7O48 by Materials Project

Abstract

Ca2Ag7Al11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first 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 2.19–2.48 Å. In the second 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 2.18–2.54 Å. There are seven inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.17–2.50 Å. In the second Ag site, Ag is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.47 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.57 Å. In the fourth Ag site, Ag is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.66 Å. In the fifth Ag site, Ag is bonded in a distorted L-shaped geometry to two O atoms. There are one shorter (2.29 Å) and one longer (2.37 Å) Ag–O bond lengths. In the sixth Ag site, Ag is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.48 Å. In the seventh Ag site, Ag is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.20–2.44 Å. There are eleven inequivalent Al sites. In the first 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 1.74–1.81 Å. In the second 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 1.72–1.83 Å. In the third 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 1.71–1.80 Å. In the fourth 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 1.74–1.78 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 1.74–1.80 Å. In the sixth 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 1.73–1.83 Å. 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 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 1.68–1.85 Å. In the ninth 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 1.71–1.81 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 1.68–1.83 Å. In the eleventh 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 1.68–1.86 Å. There are thirteen 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 AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 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 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.67 Å. In the fourth 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 1.58–1.66 Å. In the fifth 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 1.59–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.66 Å) Si–O bond length. In the seventh 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 1.60–1.69 Å. In the eighth 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 1.61–1.65 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 1.61–1.67 Å. In the tenth 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 1.61–1.66 Å. In the eleventh 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 1.61–1.67 Å. In the twelfth 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 is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the thirteenth 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 1.62–1.67 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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 distorted bent 150 degrees geometry to one Ag and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. 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 bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to one Ag, one Al, and one Si atom. In the seventeenth O site, O is bonded in a linear geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a distorted linear geometry to one Ag, one Al, and one Si atom. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Al atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Al atoms. In the thirty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Al atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ca and two Al atoms. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca and two Al atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca and two Al atoms. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a linear geometry to two Al atoms. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the fortieth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the forty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. 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 2-coordinate geometry to one Ca, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.