Materials Data on Na2ZrSi6(WO5)3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1653584· OSTI ID:1653584

WNa2ZrW2Si6O15 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional and consists of four tungsten molecules and one Na2ZrW2Si6O15 framework. In the Na2ZrW2Si6O15 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.53 Å) and two longer (2.68 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. Zr2+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. W+3.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.76 Å) and one longer (2.78 Å) W–O bond lengths. There are three inequivalent Si+2.67+ sites. In the first Si+2.67+ site, Si+2.67+ is bonded to four O2- 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 29°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si+2.67+ site, Si+2.67+ is bonded to four O2- 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 5°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the third Si+2.67+ site, Si+2.67+ is bonded to four O2- 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 30°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one W+3.33+ and two Si+2.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr2+, and one Si+2.67+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Zr2+, and one Si+2.67+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si+2.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+3.33+ and two Si+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr2+, and one Si+2.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si+2.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+3.33+ and two Si+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Si+2.67+ 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: 1653584
• Report Number(s): mp-1212497
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-O-Si-W-Zr
Na2ZrSi6(WO5)3
crystal structure