DOI: 10.17188/1696515
title: Materials Data on Na8Zr3Si16Sn(H4O13)4 by Materials Project

description: Na8Zr3SnSi16(H4O13)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.47 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.47 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 two shorter (2.09 Å) and four longer (2.13 Å) Zr–O bond lengths. 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 2.09–2.14 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 2.09–2.14 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 eight 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 35–44°. There are a spread of Si–O bond distances ranging from 1.62–1.68 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 34–46°. There are a spread of Si–O bond distances ranging from 1.62–1.67 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 octahedra tilt angles range from 38–43°. There are a spread of Si–O bond distances ranging from 1.62–1.68 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 35–43°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. 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 and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, 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 Sn, 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 distorted bent 120 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-fifth O site, O is bonded in a linear geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two Si atoms.