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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm10Mn13C18 by Materials Project

(Tm5(Mn2C3)3)2Mn crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Tm5(Mn2C3)3 framework. In the Tm5(Mn2C3)3 framework, there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to eight C+3.11- atoms to form distorted TmC8 hexagonal bipyramids that share edges with two equivalent TmC8 hexagonal bipyramids, edges with four equivalent TmC6 pentagonal pyramids, and faces with four equivalent TmC8 hexagonal bipyramids. There are four shorter (2.43 Å) and four longer (2.59 Å) Tm–C bond lengths. In the second Tm3+ site, Tm3+ is bonded to six equivalent C+3.11- atoms to form distorted TmC6 pentagonal pyramids that share corners with six equivalent TmC6 pentagonal pyramids and edges with six equivalent TmC8 hexagonal bipyramids. There are three shorter (2.55 Å) and three longer (2.61 Å) Tm–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.86 Å) and one longer (2.05 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Tm3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CTm4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Tm3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2MnC4 by Materials Project

Tm2MnC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Tm–C bond distances ranging from 2.34–2.58 Å. Mn2+ is bonded to four equivalent C2- atoms to form distorted MnC4 trigonal pyramids that share corners with four equivalent CTm5C octahedra and edges with two equivalent MnC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 41°. All Mn–C bond lengths are 1.95 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Tm3+, two equivalent Mn2+, and one C2- atom. The C–C bond length is 1.37 Å. In the second C2- site, C2- is bonded to five equivalent Tm3+ and one C2- atom to form distorted CTm5C octahedra that share corners with six equivalent CTm5C octahedra, corners with two equivalent MnC4 trigonal pyramids, and edges with seven equivalent CTm5C octahedra. The corner-sharing octahedra tilt angles range from 7–52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Mn17C3 by Materials Project

Tm2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Tm–Mn bond lengths. All Tm–C bond lengths are 2.50 Å. In the second Tm site, Tm is bonded in a trigonal planar geometry to three equivalent C atoms. All Tm–C bond lengths are 2.42 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Tm and ten Mn atoms to form distorted MnTm2Mn10 cuboctahedra that share corners with four equivalent MnTm2Mn10 cuboctahedra, corners with two equivalent CTm2Mn4 octahedra, faces with six equivalent MnTm2Mn10 cuboctahedra, and faces with four equivalent CTm2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–Mn bond distances ranging from 2.44–2.63 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.65 Å. The Mn–C bond length is 1.89 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Tm and thirteen Mn atoms. There are one shorter (2.34 Å) and three longer (2.64 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.90 Å. C is bonded to two Tm and four Mn atoms to form CTm2Mn4 octahedra that share corners with two equivalent MnTm2Mn10 cuboctahedra, corners with four equivalent CTm2Mn4 octahedra, and faces with four equivalent MnTm2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗