Materials Data on Na4Be2Si6SnO20 by Materials Project

Abstract

Na4Be2SnSi6O20 is Esseneite-derived structured and crystallizes in the monoclinic Cc 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 six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.84 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–3.04 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.69 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 2.05–2.10 Å. There are six 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 SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.62–1.64 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, corners with two BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, 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 2-coordinate geometry to two Na, one Be, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Be and one Si atom. In the ninth O site, O is bonded to two Na, one Sn, and one Si atom to form distorted corner-sharing ONa2SiSn tetrahedra. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to two Be and one Si atom. In the eighteenth O site, O is bonded to two Na, one Sn, and one Si atom to form distorted corner-sharing ONa2SiSn tetrahedra. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Na atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Na atoms.