Materials Data on Na5Sc(C2O7)2 by Materials Project
Na5Sc(C2O7)2 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a tetrahedral geometry to four equivalent O atoms. All Na–O bond lengths are 2.34 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. Sc is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.21 Å) and four longer (2.26 Å) Sc–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the second O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the third O site, O is bonded to two equivalent Na, one Sc, and one C atom to form distorted corner-sharing ONa2ScC tetrahedra. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sc, and one C atom.