Materials Data on NaBeSi3O8 by Materials Project

Abstract

NaBeSi3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 1.91–2.44 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.15–2.28 Å. Be is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Be–O bond distances ranging from 1.49–1.64 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to five O atoms to form distorted SiO5 trigonal bipyramids that share corners with two SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.66–2.07 Å. In the second Si site, Si is bonded to four O atoms to form distorted SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.72 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Be and one Si atom. In the fifth O site, O is bonded in a distorted square co-planar geometry to two Na and two equivalent Si atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na and two equivalent Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Na, one Be, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Si atoms.