Materials Data on Na5(SiO3)6 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1313231· OSTI ID:1313231

Na5(SiO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.89 Å. In the third Na site, Na is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.27–3.07 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one NaO8 hexagonal bipyramid. 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 NaO8 hexagonal bipyramid and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to three Na and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na and two Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to three Na and one Si atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Na and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to three Na and one Si atom.

• 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: 1313231
• Report Number(s): mp-945194
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-O-Si
Na5(SiO3)6
crystal structure