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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ThMn2 by Materials Project

ThMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Th and twelve Mn atoms. There are one shorter (3.20 Å) and three longer (3.25 Å) Th–Th bond lengths. There are a spread of Th–Mn bond distances ranging from 3.08–3.13 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Th and six equivalent Mn atoms to form a mixture of face, edge, and corner-sharing MnTh6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.58 Å. In the second Mn site, Mn is bonded to six equivalent Th and six Mn atoms to form a mixture of face, edge, and corner-sharing MnTh6Mn6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.78 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThMn12 by Materials Project

ThMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Th–Mn bond distances ranging from 3.06–3.19 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTh2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.36–2.60 Å. In the second Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTh2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.76 Å. In the third Mn site, Mn is bonded in a 1-coordinate geometry to one Th and thirteen Mn atoms. There are one shorter (2.22 Å) and four longer (2.83 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th6Mn23 by Materials Project

Th6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Th–Mn bond distances ranging from 2.93–3.12 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Th and nine Mn atoms to form distorted MnTh3Mn9 cuboctahedra that share corners with twelve MnTh3Mn9 cuboctahedra and faces with twelve MnTh4Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.68 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.48 Å. In the third Mn site, Mn is bonded to four equivalent Th and eight Mn atoms to form a mixture of corner and face-sharing MnTh4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.69 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Th and ten Mn atoms. All Mn–Mn bond lengths are 2.86 Å.

36 MATERIALS SCIENCE↗