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DOE OSTI2020

Materials Data on Er2MnC4 by Materials Project

Er2MnC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Er–C bond distances ranging from 2.36–2.61 Å. Mn2+ is bonded to four equivalent C2- atoms to form distorted MnC4 trigonal pyramids that share corners with four equivalent CEr5C 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 Er3+, two equivalent Mn2+, and one C2- atom. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded to five equivalent Er3+ and one C2- atom to form distorted CEr5C octahedra that share corners with six equivalent CEr5C octahedra, corners with two equivalent MnC4 trigonal pyramids, and edges with seven equivalent CEr5C octahedra. The corner-sharing octahedra tilt angles range from 7–53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Mn17C3 by Materials Project

Er2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.99 Å) and six longer (3.21 Å) Er–Mn bond lengths. All Er–C bond lengths are 2.49 Å. In the second Er site, Er is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.99 Å) and six longer (3.21 Å) Er–Mn bond lengths. All Er–C bond lengths are 2.49 Å. In the third Er site, Er is bonded in a trigonal planar geometry to three equivalent C atoms. All Er–C bond lengths are 2.43 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Er and ten Mn atoms to form MnEr2Mn10 cuboctahedra that share corners with four equivalent MnEr2Mn10 cuboctahedra, corners with two equivalent CEr2Mn4 octahedra, faces with six equivalent MnEr2Mn10 cuboctahedra, and faces with four equivalent CEr2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are eight shorter (2.44 Å) and two longer (2.63 Å) Mn–Mn bond lengths. 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 2.63 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 Er and thirteen Mn atoms. There are one shorter (2.30 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 1.88 Å. C is bonded to two Er and four Mn atoms to form CEr2Mn4 octahedra that share corners with two equivalent MnEr2Mn10 cuboctahedra, corners with four equivalent CEr2Mn4 octahedra, and faces with four equivalent MnEr2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er10Mn13C18 by Materials Project

(Er5(Mn2C3)3)2Mn crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Er5(Mn2C3)3 framework. In the Er5(Mn2C3)3 framework, there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to eight C+3.11- atoms to form distorted ErC8 hexagonal bipyramids that share edges with two equivalent ErC8 hexagonal bipyramids, edges with four equivalent ErC6 pentagonal pyramids, and faces with four equivalent ErC8 hexagonal bipyramids. There are four shorter (2.45 Å) and four longer (2.60 Å) Er–C bond lengths. In the second Er3+ site, Er3+ is bonded to six equivalent C+3.11- atoms to form distorted ErC6 pentagonal pyramids that share corners with six equivalent ErC6 pentagonal pyramids and edges with six equivalent ErC8 hexagonal bipyramids. There are three shorter (2.56 Å) and three longer (2.64 Å) Er–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.87 Å) and one longer (2.06 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 Er3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CEr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 4–69°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Er3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.39 Å.

36 MATERIALS SCIENCE↗