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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La11(MnC6)3 by Materials Project

La11(MnC6)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine C+2.17- atoms. There are a spread of La–C bond distances ranging from 2.73–3.14 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to seven C+2.17- atoms. There are a spread of La–C bond distances ranging from 2.64–2.96 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine C+2.17- atoms. There are a spread of La–C bond distances ranging from 2.73–3.19 Å. In the fourth La3+ site, La3+ is bonded to six C+2.17- atoms to form distorted face-sharing LaC6 octahedra. There are three shorter (2.61 Å) and three longer (2.78 Å) La–C bond lengths. In the fifth La3+ site, La3+ is bonded to six C+2.17- atoms to form distorted face-sharing LaC6 octahedra. There are three shorter (2.63 Å) and three longer (2.78 Å) La–C bond lengths. Mn2+ is bonded in a trigonal planar geometry to three C+2.17- atoms. There is two shorter (1.80 Å) and one longer (1.81 Å) Mn–C bond length. There are six inequivalent C+2.17- sites. In the first C+2.17- site, C+2.17- is bonded in a 6-coordinate geometry to four La3+, one Mn2+, and one C+2.17- atom. The C–C bond length is 1.34 Å. In the second C+2.17- site, C+2.17- is bonded in a 7-coordinate geometry to six La3+ and one C+2.17- atom. The C–C bond length is 1.35 Å. In the third C+2.17- site, C+2.17- is bonded in a 5-coordinate geometry to five La3+ and one C+2.17- atom. The C–C bond length is 1.34 Å. In the fourth C+2.17- site, C+2.17- is bonded in a 5-coordinate geometry to six La3+ and one C+2.17- atom. In the fifth C+2.17- site, C+2.17- is bonded in a 6-coordinate geometry to four La3+, one Mn2+, and one C+2.17- atom. In the sixth C+2.17- site, C+2.17- is bonded in a 6-coordinate geometry to four La3+, one Mn2+, and one C+2.17- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mn17C2 by Materials Project

La2Mn17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded in a distorted bent 120 degrees geometry to eight Mn and two equivalent C atoms. There are a spread of La–Mn bond distances ranging from 2.99–3.42 Å. Both La–C bond lengths are 2.60 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 1-coordinate geometry to one La and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.33–2.72 Å. In the second Mn site, Mn is bonded to two equivalent La and ten Mn atoms to form distorted MnLa2Mn10 cuboctahedra that share corners with four MnLa2Mn10 cuboctahedra, corners with four equivalent CLa2Mn4 octahedra, edges with three MnLa2Mn10 cuboctahedra, edges with two equivalent CLa2Mn4 octahedra, and faces with three MnLa2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–Mn bond distances ranging from 2.40–2.78 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 2.43–2.57 Å. The Mn–C bond length is 1.90 Å. In the fourth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are two shorter (2.43 Å) and one longer (2.73 Å) Mn–Mn bond lengths. The Mn–C bond length is 1.90 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent La and nine Mn atoms. Both Mn–Mn bond lengths are 2.47 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn atoms. In the seventh Mn site, Mn is bonded to two equivalent La and ten Mn atoms to form distorted MnLa2Mn10 cuboctahedra that share corners with four MnLa2Mn10 cuboctahedra, corners with two equivalent CLa2Mn4 octahedra, edges with two equivalent MnLa2Mn10 cuboctahedra, faces with four MnLa2Mn10 cuboctahedra, and faces with two equivalent CLa2Mn4 octahedra. The corner-sharing octahedral tilt angles are 49°. C is bonded to two equivalent La and four Mn atoms to form CLa2Mn4 octahedra that share corners with six MnLa2Mn10 cuboctahedra, corners with two equivalent CLa2Mn4 octahedra, edges with two equivalent MnLa2Mn10 cuboctahedra, and faces with two equivalent MnLa2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 64°.

36 MATERIALS SCIENCE↗