Materials Data on Th2Mn22C3 by Materials Project

Abstract

Th2Mn22C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th is bonded in a distorted T-shaped geometry to six Mn and three C atoms. There are a spread of Th–Mn bond distances ranging from 3.16–3.28 Å. There are two shorter (2.63 Å) and one longer (2.68 Å) Th–C bond lengths. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.40–2.66 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.41–2.62 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to ten Mn atoms. There are eight shorter (2.43 Å) and two longer (2.67 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent Th and twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–2.74 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. The Mn–Mn bond length is 2.55 Å. The Mn–C bond length is 1.88 Å. In the sixth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are one shorter (2.51 Å) and one longer (2.60 Å) Mn–Mn bond lengths. The Mn–C bond length is 1.87 Å. In the seventh Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form distorted MnTh2Mn10 cuboctahedra that share corners with two equivalent MnTh2Mn10 cuboctahedra, corners with six CTh2Mn4 octahedra, an edgeedge with one CTh2Mn4 octahedra, faces with four equivalent MnTh2Mn10 cuboctahedra, and a faceface with one CTh2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 24–70°. There are a spread of Mn–Mn bond distances ranging from 2.44–2.68 Å. In the eighth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. The Mn–C bond length is 1.87 Å. There are two inequivalent C sites. In the first C site, C is bonded to two equivalent Th and four Mn atoms to form distorted CTh2Mn4 octahedra that share corners with six equivalent MnTh2Mn10 cuboctahedra, corners with four CTh2Mn4 octahedra, edges with two equivalent MnTh2Mn10 cuboctahedra, and faces with two equivalent MnTh2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–85°. In the second C site, C is bonded to two equivalent Th and four equivalent Mn atoms to form distorted CTh2Mn4 octahedra that share corners with twelve equivalent MnTh2Mn10 cuboctahedra and corners with four equivalent CTh2Mn4 octahedra. The corner-sharing octahedral tilt angles are 85°.