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Materials Data on Dy2C by Materials Project

Dy2C is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Dy2C sheets oriented in the (0, 0, 1) direction. Dy is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Dy–C bond lengths are 2.47 Å. C is bonded to six equivalent Dy atoms to form edge-sharing CDy6 octahedra.

36 MATERIALS SCIENCE↗

Materials Data on Dy2C3 by Materials Project

Dy2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to nine equivalent C2- atoms. There are a spread of Dy–C bond distances ranging from 2.51–2.82 Å. C2- is bonded to six equivalent Dy3+ and one C2- atom to form a mixture of distorted face, edge, and corner-sharing CDy6C trigonal bipyramids. The C–C bond length is 1.34 Å.

36 MATERIALS SCIENCE↗

Materials Data on DyC2 by Materials Project

DyC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a distorted q4 geometry to ten equivalent C atoms. There are two shorter (2.46 Å) and eight longer (2.68 Å) Dy–C bond lengths. C is bonded in a 6-coordinate geometry to five equivalent Dy and one C atom. The C–C bond length is 1.30 Å.

36 MATERIALS SCIENCE↗

Materials Data on Dy4C5 by Materials Project

Dy4C5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to nine C+2.40- atoms. There are a spread of Dy–C bond distances ranging from 2.45–2.88 Å. In the second Dy3+ site, Dy3+ is bonded to five C+2.40- atoms to form DyC5 trigonal bipyramids that share corners with two equivalent CDy5C octahedra, corners with four equivalent DyC5 trigonal bipyramids, and edges with two equivalent DyC5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of Dy–C bond distances ranging from 2.41–2.67 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded to six Dy3+ atoms to form CDy6 octahedra that share corners with four equivalent CDy5C octahedra and edges with six CDy6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second C+2.40- site, C+2.40- is bonded to five Dy3+ and one C+2.40- atom to form CDy5C octahedra that share corners with six CDy6 octahedra, corners with two equivalent DyC5 trigonal bipyramids, and edges with six CDy6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. The C–C bond length is 1.33 Å. In the third C+2.40- site, C+2.40- is bonded in a 5-coordinate geometry to six Dy3+ and one C+2.40- atom.

36 MATERIALS SCIENCE↗

Materials Data on Dy3C4 by Materials Project

Dy3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Dy–C bond distances ranging from 2.35–2.85 Å. In the second Dy3+ site, Dy3+ is bonded to seven C+2.25- atoms to form distorted DyC7 pentagonal bipyramids that share a cornercorner with one DyC6 octahedra, corners with two equivalent DyC7 pentagonal bipyramids, edges with three DyC6 octahedra, edges with two equivalent DyC7 pentagonal bipyramids, and faces with two equivalent DyC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Dy–C bond distances ranging from 2.50–2.76 Å. In the third Dy3+ site, Dy3+ is bonded to six C+2.25- atoms to form DyC6 octahedra that share corners with two equivalent DyC6 octahedra, corners with four equivalent DyC7 pentagonal bipyramids, and edges with four equivalent DyC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.61 Å) Dy–C bond lengths. In the fourth Dy3+ site, Dy3+ is bonded to six C+2.25- atoms to form DyC6 octahedra that share a cornercorner with one DyC6 octahedra and edges with four equivalent DyC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Dy–C bond distances ranging from 2.34–2.64 Å. There are seven inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to six Dy3+ atoms to form a mixture of edge and corner-sharing CDy6 octahedra. The corner-sharing octahedra tilt angles range from 0–85°. In the second C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Dy3+ and two equivalent C+2.25- atoms. Both C–C bond lengths are 1.35 Å. In the third C+2.25- site, C+2.25- is bonded to six Dy3+ atoms to form a mixture of edge and corner-sharing CDy6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth C+2.25- site, C+2.25- is bonded to six Dy3+ atoms to form a mixture of edge and corner-sharing CDy6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both C–Dy bond lengths are 2.35 Å. In the fifth C+2.25- site, C+2.25- is bonded to six Dy3+ atoms to form a mixture of edge and corner-sharing CDy6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of C–Dy bond distances ranging from 2.35–2.64 Å. In the sixth C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Dy3+ and one C+2.25- atom. The C–C bond length is 1.31 Å. In the seventh C+2.25- site, C+2.25- is bonded to five Dy3+ and one C+2.25- atom to form a mixture of edge and corner-sharing CDy5C octahedra. The corner-sharing octahedra tilt angles range from 4–85°.

36 MATERIALS SCIENCE↗