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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScMnSi by Materials Project

ScMnSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc2+ is bonded to five Si4- atoms to form ScSi5 square pyramids that share corners with ten equivalent ScSi5 square pyramids, corners with six equivalent MnSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with six equivalent MnSi4 tetrahedra. There are one shorter (2.72 Å) and four longer (2.74 Å) Sc–Si bond lengths. Mn2+ is bonded to four Si4- atoms to form distorted MnSi4 tetrahedra that share corners with six equivalent ScSi5 square pyramids, corners with ten equivalent MnSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with two equivalent MnSi4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.58 Å) Mn–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Sc2+ and six equivalent Mn2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Sc2+ and three equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Mn3Si by Materials Project

Sc2Mn3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc, nine equivalent Mn, and three equivalent Si atoms. There are one shorter (2.98 Å) and three longer (3.04 Å) Sc–Sc bond lengths. There are six shorter (2.88 Å) and three longer (2.90 Å) Sc–Mn bond lengths. All Sc–Si bond lengths are 2.89 Å. Mn is bonded to six equivalent Sc, four equivalent Mn, and two equivalent Si atoms to form distorted MnSc6Mn4Si2 cuboctahedra that share corners with four equivalent SiSc6Mn6 cuboctahedra, corners with fourteen equivalent MnSc6Mn4Si2 cuboctahedra, edges with six equivalent MnSc6Mn4Si2 cuboctahedra, faces with six equivalent SiSc6Mn6 cuboctahedra, and faces with twelve equivalent MnSc6Mn4Si2 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.51 Å. Si is bonded to six equivalent Sc and six equivalent Mn atoms to form SiSc6Mn6 cuboctahedra that share corners with twelve equivalent MnSc6Mn4Si2 cuboctahedra, edges with six equivalent SiSc6Mn6 cuboctahedra, faces with two equivalent SiSc6Mn6 cuboctahedra, and faces with eighteen equivalent MnSc6Mn4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScMnSi2 by Materials Project

ScMnSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.88 Å. In the second Sc site, Sc is bonded to seven Si atoms to form a mixture of distorted corner and edge-sharing ScSi7 pentagonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.70–2.81 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mn–Si bond distances ranging from 2.32–2.48 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mn–Si bond distances ranging from 2.46–2.48 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Sc and two equivalent Mn atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to six Sc, two equivalent Mn, and one Si atom. The Si–Si bond length is 2.47 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Sc and four Mn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Sc and four Mn atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Sc, three Mn, and one Si atom. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4MnSi7 by Materials Project

Sc4MnSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–3.06 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.76–2.87 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.63–2.81 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.89 Å. Mn2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are two shorter (2.63 Å) and four longer (2.69 Å) Mn–Si bond lengths. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Mn2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Sc+2.50+, two equivalent Mn2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.41 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗