Materials Data on Nd2Mn17C2 by Materials Project
Nd2Mn17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a distorted bent 120 degrees geometry to nine Mn and two equivalent C atoms. There are a spread of Nd–Mn bond distances ranging from 3.00–3.42 Å. Both Nd–C bond lengths are 2.54 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 1-coordinate geometry to one Nd and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.27–2.68 Å. In the second Mn site, Mn is bonded to two equivalent Nd and ten Mn atoms to form distorted MnNd2Mn10 cuboctahedra that share corners with six MnNd2Mn10 cuboctahedra, corners with four equivalent CNd2Mn4 octahedra, edges with three MnNd2Mn10 cuboctahedra, edges with two equivalent CNd2Mn4 octahedra, and faces with seven MnNd2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Mn–Mn bond distances ranging from 2.39–2.72 Å. In the third Mn site, Mn is bonded in a single-bond geometry to six Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.41–2.58 Å. The Mn–C bond length is 1.89 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Nd and ten Mn atoms. All Mn–Mn bond lengths are 2.41 Å. In the fifth Mn site, Mn is bonded to two equivalent Nd and ten Mn atoms to form distorted MnNd2Mn10 cuboctahedra that share corners with six MnNd2Mn10 cuboctahedra, corners with two equivalent CNd2Mn4 octahedra, edges with four MnNd3Mn9 cuboctahedra, faces with six MnNd2Mn10 cuboctahedra, and faces with two equivalent CNd2Mn4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.42 Å) and two longer (2.45 Å) Mn–Mn bond lengths. In the sixth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. The Mn–Mn bond length is 2.67 Å. The Mn–C bond length is 1.91 Å. In the seventh Mn site, Mn is bonded to three equivalent Nd and nine Mn atoms to form distorted MnNd3Mn9 cuboctahedra that share corners with eight MnNd2Mn10 cuboctahedra, corners with four equivalent CNd2Mn4 octahedra, edges with three MnNd2Mn10 cuboctahedra, faces with seven MnNd2Mn10 cuboctahedra, and faces with two equivalent CNd2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 61–70°. C is bonded to two equivalent Nd and four Mn atoms to form CNd2Mn4 octahedra that share corners with ten MnNd2Mn10 cuboctahedra, corners with two equivalent CNd2Mn4 octahedra, edges with two equivalent MnNd2Mn10 cuboctahedra, and faces with four MnNd3Mn9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.