Materials Data on Er10Ru10C19 by Materials Project

Abstract

Er10Ru10C19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to nine C+2.74- atoms. There are a spread of Er–C bond distances ranging from 2.63–3.10 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten C+2.74- atoms. There are a spread of Er–C bond distances ranging from 2.66–2.85 Å. In the third Er3+ site, Er3+ is bonded to six C+2.74- atoms to form distorted ErC6 pentagonal pyramids that share corners with two equivalent CEr4Ru2C pentagonal bipyramids, corners with four ErC7 pentagonal bipyramids, edges with two equivalent RuC4 tetrahedra, and faces with two equivalent ErC6 pentagonal pyramids. There are a spread of Er–C bond distances ranging from 2.55–2.63 Å. In the fourth Er3+ site, Er3+ is bonded to six C+2.74- atoms to form distorted ErC6 pentagonal pyramids that share corners with two equivalent ErC7 pentagonal bipyramids, corners with two equivalent CEr4Ru2C pentagonal bipyramids, an edgeedge with one ErC7 pentagonal bipyramid, edges with two equivalent RuC4 tetrahedra, and faces with two equivalent ErC6 pentagonal pyramids. There are a spread of Er–C bond distances ranging from 2.54–2.66 Å. In the fifth Er3+ site, Er3+ is bonded to six C+2.74- atoms to form distorted ErC6 pentagonal pyramids that share corners with two equivalent ErC7 pentagonal bipyramids, corners with two equivalent CEr4Ru2C pentagonal bipyramids, an edgeedge with one ErC7 pentagonal bipyramid, edges with two equivalent RuC4 tetrahedra, and faces with two equivalent ErC6 pentagonal pyramids. There are a spread of Er–C bond distances ranging from 2.52–2.68 Å. In the sixth Er3+ site, Er3+ is bonded to six C+2.74- atoms to form distorted ErC6 pentagonal pyramids that share corners with two equivalent CEr4Ru2C pentagonal bipyramids, edges with two ErC7 pentagonal bipyramids, edges with two equivalent RuC4 tetrahedra, and faces with two equivalent ErC6 pentagonal pyramids. There are a spread of Er–C bond distances ranging from 2.56–2.67 Å. In the seventh Er3+ site, Er3+ is bonded to seven C+2.74- atoms to form ErC7 pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with four CEr4Ru2C pentagonal bipyramids, corners with four ErC6 pentagonal pyramids, corners with two equivalent RuC4 tetrahedra, edges with two ErC6 pentagonal pyramids, and edges with two equivalent RuC4 tetrahedra. There are a spread of Er–C bond distances ranging from 2.53–2.77 Å. In the eighth Er3+ site, Er3+ is bonded to seven C+2.74- atoms to form ErC7 pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with four CEr4Ru2C pentagonal bipyramids, corners with four ErC6 pentagonal pyramids, corners with two equivalent RuC4 tetrahedra, edges with two ErC6 pentagonal pyramids, and edges with two equivalent RuC4 tetrahedra. There are a spread of Er–C bond distances ranging from 2.57–2.76 Å. In the ninth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight C+2.74- atoms. There are a spread of Er–C bond distances ranging from 2.60–2.66 Å. In the tenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight C+2.74- atoms. There are a spread of Er–C bond distances ranging from 2.60–2.62 Å. There are five inequivalent Ru+2.20+ sites. In the first Ru+2.20+ site, Ru+2.20+ is bonded in a distorted rectangular see-saw-like geometry to four C+2.74- atoms. There are a spread of Ru–C bond distances ranging from 2.11–2.26 Å. In the second Ru+2.20+ site, Ru+2.20+ is bonded in a 5-coordinate geometry to five C+2.74- atoms. There are a spread of Ru–C bond distances ranging from 2.09–2.27 Å. In the third Ru+2.20+ site, Ru+2.20+ is bonded in a 5-coordinate geometry to five C+2.74- atoms. There are a spread of Ru–C bond distances ranging from 2.08–2.27 Å. In the fourth Ru+2.20+ site, Ru+2.20+ is bonded to four C+2.74- atoms to form distorted RuC4 tetrahedra that share a cornercorner with one ErC7 pentagonal bipyramid, corners with two RuC4 tetrahedra, an edgeedge with one ErC7 pentagonal bipyramid, edges with two ErC6 pentagonal pyramids, and an edgeedge with one RuC4 tetrahedra. There are a spread of Ru–C bond distances ranging from 2.09–2.23 Å. In the fifth Ru+2.20+ site, Ru+2.20+ is bonded to four C+2.74- atoms to form distorted RuC4 tetrahedra that share a cornercorner with one ErC7 pentagonal bipyramid, corners with two RuC4 tetrahedra, an edgeedge with one ErC7 pentagonal bipyramid, edges with two ErC6 pentagonal pyramids, and an edgeedge with one RuC4 tetrahedra. There are a spread of Ru–C bond distances ranging from 2.09–2.23 Å. There are ten inequivalent C+2.74- sites. In the first C+2.74- site, C+2.74- is bonded in a 6-coordinate geometry to three Er3+ and six Ru+2.20+ atoms. In the second C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to three Er3+, three Ru+2.20+, and one C+2.74- atom. The C–C bond length is 1.48 Å. In the third C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to four Er3+, two Ru+2.20+, and one C+2.74- atom. The C–C bond length is 1.37 Å. In the fourth C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to four Er3+, two Ru+2.20+, and one C+2.74- atom. The C–C bond length is 1.37 Å. In the fifth C+2.74- site, C+2.74- is bonded to four Er3+, two Ru+2.20+, and one C+2.74- atom to form distorted CEr4Ru2C pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with three CEr4Ru2C pentagonal bipyramids, corners with two ErC6 pentagonal pyramids, edges with two equivalent CEr4Ru2C pentagonal bipyramids, and a faceface with one CEr4Ru2C pentagonal bipyramid. In the sixth C+2.74- site, C+2.74- is bonded to four Er3+, two Ru+2.20+, and one C+2.74- atom to form distorted CEr4Ru2C pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with three CEr4Ru2C pentagonal bipyramids, corners with two ErC6 pentagonal pyramids, edges with two equivalent CEr4Ru2C pentagonal bipyramids, and a faceface with one CEr4Ru2C pentagonal bipyramid. In the seventh C+2.74- site, C+2.74- is bonded to four Er3+, two Ru+2.20+, and one C+2.74- atom to form distorted CEr4Ru2C pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with five CEr4Ru2C pentagonal bipyramids, edges with three CEr4Ru2C pentagonal bipyramids, and a faceface with one CEr4Ru2C pentagonal bipyramid. The C–C bond length is 1.38 Å. In the eighth C+2.74- site, C+2.74- is bonded to four Er3+, two Ru+2.20+, and one C+2.74- atom to form distorted CEr4Ru2C pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with five CEr4Ru2C pentagonal bipyramids, edges with three CEr4Ru2C pentagonal bipyramids, and a faceface with one CEr4Ru2C pentagonal bipyramid. The C–C bond length is 1.37 Å. In the ninth C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to four Er3+, two Ru+2.20+, and one C+2.74- atom. In the tenth C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to four Er3+, two Ru+2.20+, and one C+2.74- atom.