Materials Data on Na2Zr(SiO3)6 by Materials Project

Na2Zr(SiO3)6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two 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 2.42–2.91 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.49 Å) and two longer (2.58 Å) Na–O bond lengths. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.12 Å) Zr–O bond lengths. There are three 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 and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Si–O bond distances ranging from 1.61–1.66 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 and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Si–O bond distances ranging from 1.60–1.65 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 and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. 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 trigonal planar geometry to one Na and two equivalent O atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two equivalent Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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 3-coordinate geometry to one Na and two equivalent Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom.