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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScBi by Materials Project

ScBi is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing ScBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Bi bond lengths are 3.02 Å. Bi is bonded to six equivalent Sc atoms to form a mixture of edge and corner-sharing BiSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Bi3 by Materials Project

Sc5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Sc–Bi bond distances ranging from 2.95–3.35 Å. In the second Sc site, Sc is bonded to six Bi atoms to form distorted ScBi6 octahedra that share corners with six equivalent ScBi6 octahedra, corners with four equivalent ScBi5 square pyramids, and faces with two equivalent ScBi5 square pyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Sc–Bi bond distances ranging from 2.97–3.28 Å. In the third Sc site, Sc is bonded to five Bi atoms to form distorted ScBi5 square pyramids that share corners with four equivalent ScBi6 octahedra, edges with two equivalent ScBi5 square pyramids, and faces with two equivalent ScBi6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Sc–Bi bond distances ranging from 3.01–3.06 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Sc–Bi bond distances ranging from 2.94–3.19 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScBi3 by Materials Project

ScBi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Bi atoms to form ScBi12 cuboctahedra that share corners with four equivalent ScBi12 cuboctahedra, edges with eight equivalent ScBi12 cuboctahedra, edges with sixteen equivalent BiSc4Bi8 cuboctahedra, faces with four equivalent ScBi12 cuboctahedra, and faces with eight equivalent BiSc4Bi8 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.56 Å) Sc–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Sc and eight Bi atoms to form distorted BiSc4Bi8 cuboctahedra that share corners with twelve equivalent BiSc4Bi8 cuboctahedra, edges with eight equivalent ScBi12 cuboctahedra, edges with eight equivalent BiSc4Bi8 cuboctahedra, faces with four equivalent ScBi12 cuboctahedra, and faces with ten equivalent BiSc4Bi8 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.56 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Sc and eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Bi by Materials Project

Sc3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent Bi atoms to form distorted ScSc8Bi4 cuboctahedra that share corners with four equivalent BiSc12 cuboctahedra, corners with fourteen equivalent ScSc8Bi4 cuboctahedra, edges with six equivalent BiSc12 cuboctahedra, edges with twelve equivalent ScSc8Bi4 cuboctahedra, faces with four equivalent BiSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Bi4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.19–3.30 Å. There are two shorter (3.21 Å) and two longer (3.26 Å) Sc–Bi bond lengths. Bi is bonded to twelve equivalent Sc atoms to form BiSc12 cuboctahedra that share corners with six equivalent BiSc12 cuboctahedra, corners with twelve equivalent ScSc8Bi4 cuboctahedra, edges with eighteen equivalent ScSc8Bi4 cuboctahedra, faces with eight equivalent BiSc12 cuboctahedra, and faces with twelve equivalent ScSc8Bi4 cuboctahedra.

36 MATERIALS SCIENCE↗