DOI: 10.17188/1727599
title: Materials Data on Na3Ce4Ti2(SiO12)2 by Materials Project

description: Na3Ce4Ti2(SiO12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 2.35–2.88 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four TiO6 octahedra, corners with two SiO4 tetrahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–73°. There are a spread of Na–O bond distances ranging from 2.43–2.49 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.92 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.06–2.54 Å. In the second Ce site, Ce is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 1.93–2.93 Å. In the third Ce site, Ce is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.05–2.78 Å. In the fourth Ce site, Ce is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.03–2.94 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 69–73°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. There are two 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 NaO6 octahedra, corners with two TiO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two TiO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–71°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Na, one Ce, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two Ce, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to three Ce atoms. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the fifth O site, O is bonded to three Ce and one O atom to form distorted corner-sharing OCe3O tetrahedra. The O–O bond length is 1.35 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ce and two Ti atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one O atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Ce, one Ti, and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Na, one Ce, and one O atom. The O–O bond length is 1.34 Å. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ce and two Ti atoms. In the eleventh O site, O is bonded to one Na, two Ce, and one Si atom to form distorted corner-sharing ONaCe2Si tetrahedra. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ce and two Ti atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Ce atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Ce atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, one Ce, one Ti, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one O atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Ce and two Ti atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ce, and one Si atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Na, one Ce, one Ti, and one Si atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Na and one Ce atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Na, one Ce, one Ti, and one Si atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Na, one Ce, and one O atom. In the twenty-third O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ce, and one O atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Na, two Ce, and one Si atom.