Materials Data on Na7AlSn11(PO4)18 by Materials Project

Abstract

Na7AlSn11(PO4)18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.56 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.56–2.58 Å. In the third Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are one shorter (2.50 Å) and five longer (2.51 Å) Na–O bond lengths. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are two shorter (2.56 Å) and four longer (2.57 Å) Na–O bond lengths. In the fifth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.51 Å. In the sixth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.58–2.63 Å. In the seventh Na site, Na is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.85 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–2.02 Å. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.08 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the third Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.06 Å) Sn–O bond lengths. In the fourth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the fifth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the sixth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.08 Å. In the seventh Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.06 Å) Sn–O bond lengths. In the eighth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.07 Å. In the ninth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the tenth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.06 Å. In the eleventh Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.00–2.11 Å. There are eighteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-eighth O