DOI: 10.17188/1696022
title: Materials Data on NaBeSi3O8 by Materials Project

description: NaBeSi3O8 crystallizes in the orthorhombic Pna2_1 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 2.24–2.73 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.70 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded in a trigonal planar geometry to three O atoms. There are a spread of Be–O bond distances ranging from 1.49–1.58 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.55–1.70 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. 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 BeO4 tetrahedra and corners with three SiO4 tetrahedra. 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 corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a 3-coordinate 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 2-coordinate geometry to one Na, one Be, and one Si atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Be and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Be, and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Be, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na and two Si atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a distorted L-shaped geometry to one Na and one Be atom.