Materials Data on NaBeSi3O8 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1705754· OSTI ID:1705754

NaBeSi3O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.91 Å. 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 is two shorter (1.59 Å) and two longer (1.67 Å) Be–O bond length. 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 BeO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third 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 1.61–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Be, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Na atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Be, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to two equivalent Be and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1705754
• Report Number(s): mp-1195937
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-Na-O-Si
NaBeSi3O8
crystal structure