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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdMn12 by Materials Project

NdMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Nd–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 Nd and ten Mn atoms to form a mixture of distorted face, edge, and corner-sharing MnNd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.41–2.76 Å. In the second Mn site, Mn is bonded to two equivalent Nd and ten Mn atoms to form a mixture of face, edge, and corner-sharing MnNd2Mn10 cuboctahedra. There are two shorter (2.36 Å) and four longer (2.59 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded in a 1-coordinate geometry to one Nd and thirteen Mn atoms. There are one shorter (2.23 Å) and four longer (2.84 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdMn2 by Materials Project

NdMn2 is Hexagonal Laves structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to four Nd and twelve Mn atoms. There are a spread of Nd–Nd bond distances ranging from 3.20–3.31 Å. There are a spread of Nd–Mn bond distances ranging from 3.03–3.20 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to four Nd and twelve Mn atoms. There are one shorter (3.28 Å) and two longer (3.31 Å) Nd–Nd bond lengths. There are a spread of Nd–Mn bond distances ranging from 3.04–3.20 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Nd and six Mn atoms to form a mixture of edge, face, and corner-sharing MnNd6Mn6 cuboctahedra. There are two shorter (2.55 Å) and four longer (2.58 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six equivalent Nd and six Mn atoms to form a mixture of edge, face, and corner-sharing MnNd6Mn6 cuboctahedra. There are two shorter (2.57 Å) and four longer (2.59 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to six Nd and six Mn atoms to form a mixture of edge, face, and corner-sharing MnNd6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.62–2.85 Å. In the fourth Mn site, Mn is bonded to six Nd and six Mn atoms to form a mixture of edge, face, and corner-sharing MnNd6Mn6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Mn23 by Materials Project

Mn23Nd6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Nd–Mn bond distances ranging from 2.97–3.12 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Nd and nine Mn atoms to form distorted MnNd3Mn9 cuboctahedra that share corners with twelve MnNd3Mn9 cuboctahedra and faces with twelve MnNd4Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.63 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 2.53 Å. In the third Mn site, Mn is bonded to four equivalent Nd and eight Mn atoms to form a mixture of face and corner-sharing MnNd4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.67 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Nd and ten Mn atoms. All Mn–Mn bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdMn2 by Materials Project

NdMn2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Nd and twelve Mn atoms. There are a spread of Nd–Nd bond distances ranging from 3.12–3.38 Å. There are a spread of Nd–Mn bond distances ranging from 3.02–3.26 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Nd and six Mn atoms to form a mixture of corner, edge, and face-sharing MnNd6Mn6 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.74 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six equivalent Nd and six Mn atoms to form a mixture of corner, edge, and face-sharing MnNd6Mn6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.68 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to six equivalent Nd and six Mn atoms to form a mixture of corner, edge, and face-sharing MnNd6Mn6 cuboctahedra. There are one shorter (2.70 Å) and one longer (2.88 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗