Materials Data on Na2VO4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1711805· OSTI ID:1711805

Na2VO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two NaO6 octahedra, an edgeedge with one VO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–74°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with five VO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–74°. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the third 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 2.29–2.58 Å. In the fourth Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with five VO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of V–O bond distances ranging from 1.71–1.88 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four NaO6 octahedra, a cornercorner with one VO4 tetrahedra, and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one V atom. In the second O site, O is bonded to three Na and one V atom to form a mixture of distorted edge and corner-sharing ONa3V tetrahedra. In the third O site, O is bonded to three Na and one V atom to form a mixture of edge and corner-sharing ONa3V trigonal pyramids. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two V atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one V atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one V atom. In the seventh O site, O is bonded to three Na and one V atom to form a mixture of distorted edge and corner-sharing ONa3V trigonal pyramids. In the eighth O site, O is bonded in a T-shaped geometry to three Na 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: 1711805
• Report Number(s): mp-1194140
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-O-V
Na2VO4
crystal structure