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DOE OSTI2020

Materials Data on U2Mn3Si5 by Materials Project

U2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. U3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of U–Si bond distances ranging from 2.80–3.03 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mn–Si bond distances ranging from 2.35–2.39 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.35 Å) and two longer (2.66 Å) Mn–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent U3+, three Mn2+, and four Si+2.40- atoms. There are two shorter (2.48 Å) and two longer (2.70 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent U3+, four Mn2+, and two equivalent Si+2.40- atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent U3+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(MnSi)2 by Materials Project

UMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 2.98 Å. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.37 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U4+, four equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Mn3Si by Materials Project

U2Mn3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent U, nine equivalent Mn, and three equivalent Si atoms. There are one shorter (2.72 Å) and three longer (3.20 Å) U–U bond lengths. There are six shorter (2.91 Å) and three longer (2.92 Å) U–Mn bond lengths. All U–Si bond lengths are 3.03 Å. Mn is bonded to six equivalent U, four equivalent Mn, and two equivalent Si atoms to form distorted MnU6Mn4Si2 cuboctahedra that share corners with four equivalent SiU6Mn6 cuboctahedra, corners with fourteen equivalent MnU6Mn4Si2 cuboctahedra, edges with six equivalent MnU6Mn4Si2 cuboctahedra, faces with six equivalent SiU6Mn6 cuboctahedra, and faces with twelve equivalent MnU6Mn4Si2 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.61 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.46 Å. Si is bonded to six equivalent U and six equivalent Mn atoms to form distorted SiU6Mn6 cuboctahedra that share corners with twelve equivalent MnU6Mn4Si2 cuboctahedra, edges with six equivalent SiU6Mn6 cuboctahedra, faces with two equivalent SiU6Mn6 cuboctahedra, and faces with eighteen equivalent MnU6Mn4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗