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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd3(MnC3)2 by Materials Project

Gd3(MnC3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to eight C+2.17- atoms. There are a spread of Gd–C bond distances ranging from 2.47–2.84 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent C+2.17- atoms to form face-sharing MnC6 octahedra. All Mn–C bond lengths are 2.10 Å. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+2.17- atoms. All Mn–C bond lengths are 1.82 Å. There are two inequivalent C+2.17- sites. In the first C+2.17- site, C+2.17- is bonded in a 7-coordinate geometry to four equivalent Gd3+, two equivalent Mn2+, and one C+2.17- atom. The C–C bond length is 1.37 Å. In the second C+2.17- site, C+2.17- is bonded in a 1-coordinate geometry to four equivalent Gd3+, one Mn2+, and one C+2.17- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Mn17C3 by Materials Project

Gd2Mn17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a trigonal planar geometry to four Mn and three equivalent C atoms. There are one shorter (3.20 Å) and three longer (3.38 Å) Gd–Mn bond lengths. All Gd–C bond lengths are 2.49 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form distorted MnGd2Mn10 cuboctahedra that share corners with four equivalent MnGd2Mn10 cuboctahedra, corners with two equivalent CGd2Mn4 octahedra, faces with four equivalent MnGd2Mn10 cuboctahedra, and faces with four equivalent CGd2Mn4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–Mn bond distances ranging from 2.42–2.65 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 2.67 Å. The Mn–C bond length is 1.90 Å. In the third Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–Mn bond length is 2.58 Å. The Mn–C bond length is 1.90 Å. In the fourth Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. The Mn–Mn bond length is 2.34 Å. C is bonded to two equivalent Gd and four Mn atoms to form CGd2Mn4 octahedra that share corners with two equivalent MnGd2Mn10 cuboctahedra, corners with four equivalent CGd2Mn4 octahedra, and faces with four equivalent MnGd2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗