Materials Data on K8Zr3Si12SnO40 by Materials Project

Abstract

K8Zr3SnSi12O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.81–3.28 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. In the third K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.81–3.00 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.77–2.93 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.09 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.87–3.11 Å. In the seventh K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.86–3.12 Å. In the eighth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.87–3.15 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.20 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.21 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.16 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 two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. 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 ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. 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 ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are forty inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two K atoms. In the second O site, O is bonded in an L-shaped geometry to two K atoms. In the third O site, O is bonded in an L-shaped geometry to two K atoms. In the fourth O site, O is bonded in an L-shaped geometry to two K atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Sn, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Sn, and one Si atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zr, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two K, one Sn, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two K, one Sn, and one Si atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one K, one Sn, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one K, one Sn, and one Si atom. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the fortieth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom.