Materials Data on Na8Zr3Si12SnO40 by Materials Project

Abstract

Na8Zr3SnSi12O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.57 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.02 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the seventh 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 2.41–2.78 Å. In the eighth Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 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 2.08–2.15 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 2.07–2.16 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 2.10–2.14 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 2.06–2.11 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 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 46–52°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second 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 46–50°. 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 ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. 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 corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth 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 46–53°. 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 ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 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 46–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 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 49–50°. There are a spread of Si–O bond distances ranging from 1.63–1.66 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 46–51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 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 45–53°. There are a spread of Si–O bond distances ranging from 1.62–1.67 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 46–52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Sn, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Sn and one Si atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Na atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Na atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Na atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Na atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fortieth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom.