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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaScCl4 by Materials Project

NaScCl4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent NaCl6 octahedra, corners with six equivalent ScCl6 octahedra, and an edgeedge with one ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Na–Cl bond distances ranging from 2.84–2.94 Å. Sc3+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent NaCl6 octahedra, an edgeedge with one NaCl6 octahedra, and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Cl bond distances ranging from 2.41–2.61 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3ScCl6 by Materials Project

Na3ScCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.84–3.45 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Na–Cl bond distances ranging from 2.76–2.85 Å. Sc3+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are two shorter (2.50 Å) and four longer (2.52 Å) Sc–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Sc3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Sc trigonal pyramids. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Sc3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Sc trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Na1+ and one Sc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3ScCl6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗