Materials Data on NaZrScO4 by Materials Project

Abstract

NaScZrO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.77 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ZrO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sc–O bond distances ranging from 2.13–2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ZrO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sc–O bond distances ranging from 2.12–2.16 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–O bond distances ranging from 2.12–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms to form distorted edge-sharing ONa2Zr2Sc square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom to form distorted edge-sharing ONa2ZrSc2 square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom.