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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3CrO4 by Materials Project

Na3CrO4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.17 Å) and three longer (2.36 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.33 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.74 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Cr5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CrO4 by Materials Project

Na3CrO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra, corners with six NaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.36 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent CrO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.43 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with twelve NaO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.74 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Cr5+ atom.

36 MATERIALS SCIENCE↗