Materials Data on K6Al11Si13Ag5O48 by Materials Project

Abstract

K6Ag5Al11Si13O48 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.32 Å) and one longer (2.48 Å) K–O bond lengths. In the second K site, K is bonded in a 3-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.46–3.17 Å. In the third K site, K is bonded in a 3-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.46–3.12 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.51 Å. In the second Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are one shorter (2.22 Å) and two longer (2.41 Å) Ag–O bond lengths. In the third Ag site, Ag is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.42 Å) and two longer (2.52 Å) Ag–O bond lengths. There are eight 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 1.71–1.83 Å. In the second 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 one shorter (1.69 Å) and three longer (1.78 Å) Al–O bond length. In the third 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 1.72–1.78 Å. In the fourth 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 1.71–1.78 Å. In the fifth 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 1.71–1.77 Å. In the sixth 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 is two shorter (1.73 Å) and two longer (1.82 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.67–1.83 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 equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.67–1.83 Å. There are eight 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 1.60–1.67 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 1.59–1.68 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 1.59–1.69 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 1.61–1.68 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 1.60–1.67 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 1.58–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. In the eighth 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 1.59–1.68 Å. There are thirty 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 equivalent 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 distorted bent 150 degrees geometry to one Ag and 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 bent 150 degrees geometry to two equivalent 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 bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a linear geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a linear geometry to two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Ag and two Al atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one K and two Al atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. 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 4-coordinate geometry to one K, one Ag, and two Al atoms. In the twentieth O site, O is bonded to one K, one Ag, and two Al atoms to form distorted edge-sharing OKAl2Ag tetrahedra. In the twenty-first O site, O is bonded in a linear geometry to two equivalent K and two Al atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to three K and two Al atoms. In the twenty-third O site, O is bonded in a distorted linear geometry to two equivalent K and two Al atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Al atoms. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.