DOI: 10.17188/1722061
title: Materials Data on Er15Fe4Ru4C25 by Materials Project

description: Er15Ru4Fe4C25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to nine C+2.72- atoms. There are a spread of Er–C bond distances ranging from 2.49–3.03 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to nine C+2.72- atoms. There are a spread of Er–C bond distances ranging from 2.49–3.04 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to nine C+2.72- atoms. There are a spread of Er–C bond distances ranging from 2.49–3.04 Å. In the fourth Er3+ site, Er3+ is bonded to eight C+2.72- atoms to form distorted ErC8 hexagonal bipyramids that share corners with four ErC8 hexagonal bipyramids, corners with two CEr5C octahedra, a cornercorner with one FeC4 trigonal pyramid, and an edgeedge with one FeC4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 106–111°. There are a spread of Er–C bond distances ranging from 2.50–2.64 Å. In the fifth Er3+ site, Er3+ is bonded to eight C+2.72- atoms to form distorted ErC8 hexagonal bipyramids that share corners with four ErC8 hexagonal bipyramids, corners with two CEr5C octahedra, a cornercorner with one FeC4 trigonal pyramid, and an edgeedge with one FeC4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 106–111°. There are a spread of Er–C bond distances ranging from 2.50–2.63 Å. In the sixth Er3+ site, Er3+ is bonded to eight C+2.72- atoms to form distorted ErC8 hexagonal bipyramids that share corners with four ErC8 hexagonal bipyramids, corners with two CEr5C octahedra, a cornercorner with one FeC4 trigonal pyramid, and an edgeedge with one FeC4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 106–111°. There are a spread of Er–C bond distances ranging from 2.50–2.63 Å. In the seventh Er3+ site, Er3+ is bonded in a 5-coordinate geometry to five C+2.72- atoms. There are a spread of Er–C bond distances ranging from 2.42–2.55 Å. In the eighth Er3+ site, Er3+ is bonded in a 5-coordinate geometry to five C+2.72- atoms. There are a spread of Er–C bond distances ranging from 2.42–2.55 Å. In the ninth Er3+ site, Er3+ is bonded in a 5-coordinate geometry to five C+2.72- atoms. There are a spread of Er–C bond distances ranging from 2.42–2.55 Å. In the tenth Er3+ site, Er3+ is bonded in a 5-coordinate geometry to eight C+2.72- atoms. There are a spread of Er–C bond distances ranging from 2.40–2.87 Å. In the eleventh Er3+ site, Er3+ is bonded in a 5-coordinate geometry to eight C+2.72- atoms. There are a spread of Er–C bond distances ranging from 2.40–2.87 Å. In the twelfth Er3+ site, Er3+ is bonded in a 5-coordinate geometry to eight C+2.72- atoms. There are a spread of Er–C bond distances ranging from 2.40–2.87 Å. In the thirteenth Er3+ site, Er3+ is bonded in a 5-coordinate geometry to five C+2.72- atoms. There are a spread of Er–C bond distances ranging from 2.41–2.79 Å. In the fourteenth Er3+ site, Er3+ is bonded in a 5-coordinate geometry to five C+2.72- atoms. There are a spread of Er–C bond distances ranging from 2.41–2.80 Å. In the fifteenth Er3+ site, Er3+ is bonded in a 5-coordinate geometry to five C+2.72- atoms. There are a spread of Er–C bond distances ranging from 2.40–2.80 Å. There are four inequivalent Ru+2.75+ sites. In the first Ru+2.75+ site, Ru+2.75+ is bonded in a trigonal planar geometry to three C+2.72- atoms. All Ru–C bond lengths are 1.96 Å. In the second Ru+2.75+ site, Ru+2.75+ is bonded in a distorted T-shaped geometry to three C+2.72- atoms. There are one shorter (2.04 Å) and two longer (2.06 Å) Ru–C bond lengths. In the third Ru+2.75+ site, Ru+2.75+ is bonded in a distorted T-shaped geometry to three C+2.72- atoms. There are one shorter (2.04 Å) and two longer (2.06 Å) Ru–C bond lengths. In the fourth Ru+2.75+ site, Ru+2.75+ is bonded in a distorted T-shaped geometry to three C+2.72- atoms. There are one shorter (2.04 Å) and two longer (2.06 Å) Ru–C bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four C+2.72- atoms to form distorted FeC4 trigonal pyramids that share a cornercorner with one ErC8 hexagonal bipyramid, corners with two CEr5C octahedra, and an edgeedge with one ErC8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–C bond distances ranging from 1.89–2.36 Å. In the second Fe3+ site, Fe3+ is bonded to four C+2.72- atoms to form distorted FeC4 trigonal pyramids that share a cornercorner with one ErC8 hexagonal bipyramid, corners with two CEr5C octahedra, and an edgeedge with one ErC8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–C bond distances ranging from 1.89–2.35 Å. In the third Fe3+ site, Fe3+ is bonded to four C+2.72- atoms to form distorted FeC4 trigonal pyramids that share a cornercorner with one ErC8 hexagonal bipyramid, corners with three CEr4FeC octahedra, and an edgeedge with one ErC8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Fe–C bond distances ranging from 1.89–2.36 Å. In the fourth Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three C+2.72- atoms. All Fe–C bond lengths are 1.83 Å. There are twenty-five inequivalent C+2.72- sites. In the first C+2.72- site, C+2.72- is bonded to five Er3+ and one C+2.72- atom to form CEr5C octahedra that share a cornercorner with one ErC8 hexagonal bipyramid, corners with five CEr4FeC octahedra, a cornercorner with one FeC4 trigonal pyramid, and edges with two equivalent CEr5C octahedra. The corner-sharing octahedra tilt angles range from 9–81°. The C–C bond length is 1.38 Å. In the second C+2.72- site, C+2.72- is bonded to five Er3+ and one C+2.72- atom to form CEr5C octahedra that share a cornercorner with one ErC8 hexagonal bipyramid, corners with five CEr4FeC octahedra, a cornercorner with one FeC4 trigonal pyramid, and edges with two equivalent CEr5C octahedra. The corner-sharing octahedra tilt angles range from 3–33°. The C–C bond length is 1.38 Å. In the third C+2.72- site, C+2.72- is bonded to five Er3+ and one C+2.72- atom to form CEr5C octahedra that share a cornercorner with one ErC8 hexagonal bipyramid, corners with four CEr5C octahedra, a cornercorner with one FeC4 trigonal pyramid, and edges with two equivalent CEr5C octahedra. The corner-sharing octahedra tilt angles range from 9–33°. The C–C bond length is 1.38 Å. In the fourth C+2.72- site, C+2.72- is bonded to five Er3+ and one C+2.72- atom to form CEr5C octahedra that share a cornercorner with one ErC8 hexagonal bipyramid, corners with four CEr5C octahedra, a cornercorner with one FeC4 trigonal pyramid, and edges with four CEr4FeC octahedra. The corner-sharing octahedra tilt angles range from 9–34°. The C–C bond length is 1.39 Å. In the fifth C+2.72- site, C+2.72- is bonded to five Er3+ and one C+2.72- atom to form CEr5C octahedra that share a cornercorner with one ErC8 hexagonal bipyramid, corners with four CEr5C octahedra, a cornercorner with one FeC4 trigonal pyramid, and edges with four CEr4FeC octahedra. The corner-sharing octahedra tilt angles range from 8–34°. The C–C bond length is 1.38 Å. In the sixth C+2.72- site, C+2.72- is bonded to five Er3+ and one C+2.72- atom to form CEr5C octahedra that share a cornercorner with one ErC8 hexagonal bipyramid, corners with four CEr5C octahedra, a cornercorner with one FeC4 trigonal pyramid, and edges with two equivalent CEr5C octahedra. The corner-sharing octahedra tilt angles range from 9–34°. The C–C bond length is 1.38 Å. In the seventh C+2.72- site, C+2.72- is bonded in a 7-coordinate geometry to three Er3+, one Ru+2.75+, one Fe3+, and one C+2.72- atom. In the eighth C+2.72- site, C+2.72- is bonded in a 7-coordinate geometry to three Er3+, one Ru+2.75+, one Fe3+, and one C+2.72- atom. In the ninth C+2.72- site, C+2.72- is bonded in a 7-coordinate geometry to three Er3+, one Ru+2.75+, one Fe3+, and one C+2.72- atom. In the tenth C+2.72- site, C+2.72- is bonded in a 6-coordinate geometry to five Er3+, one Ru+2.75+, one Fe3+, and one C+2.72- atom. In the eleventh C+2.72- site, C+2.72- is bonded in a 6-coordinate geometry to five Er3+, one Ru+2.75+, one Fe3+, and one C+2.72- atom. In the twelfth C+2.72- site, C+2.72- is bonded in a 6-coordinate geometry to five Er3+, one Ru+2.75+, one Fe3+, and one C+2.72- atom. In the thirteenth C+2.72- site, C+2.72- is bonded in a 6-coordinate geometry to four Er3+, one Fe3+, and one C+2.72- atom. The C–C bond length is 1.36 Å. In the fourteenth C+2.72- site, C+2.72- is bonded to four Er3+, one Fe3+, and one C+2.72- atom to form distorted CEr4FeC octahedra that share corners with four CEr4FeC octahedra, a cornercorner with one FeC4 trigonal pyramid, and edges with four CEr5C octahedra. The corner-sharing octahedra tilt angles range from 3–81°. The C–C bond length is 1.36 Å. In the fifteenth C+2.72- site, C+2.72- is bonded in a 6-coordinate geometry to four Er3+, one Fe3+, and one C+2.72- atom. The C–C bond length is 1.36 Å. In the sixteenth C+2.72- site, C+2.72- is bonded in a 6-coordinate geometry to four Er3+, one Ru+2.75+, and one C+2.72- atom. The C–C bond length is 1.35 Å. In the seventeenth C+2.72- site, C+2.72- is bonded in a 6-coordinate geometry to four Er3+, one Ru+2.75+, and one C+2.72- atom. The C–C bond length is 1.35 Å. In the eighteenth C+2.72- site, C+2.72- is bonded in a 6-coordinate geometry to four Er3+, one Ru+2.75+, and one C+2.72- atom. The C–C bond length is 1.35 Å. In the nineteenth C+2.72- site, C+2.72- is bonded in a 1-coordinate geometry to five Er3+, one Fe3+, and one C+2.72- atom. In the twentieth C+2.72- site, C+2.72- is bonded in a 1-coordinate geometry to five Er3+, one Fe3+, and one C+2.72- atom. In the twenty-first C+2.72- site, C+2.72- is bonded in a 1-coordinate geometry to five Er3+, one Fe3+, and one C+2.72- atom. In the twenty-second C+2.72- site, C+2.72- is bonded in a 1-coordinate geometry to three Er3+, one Fe3+, and one C+2.72- atom. In the twenty-third C+2.72- site, C+2.72- is bonded in a 1-coordinate geometry to three Er3+, one Fe3+, and one C+2.72- atom. In the twenty-fourth C+2.72- site, C+2.72- is bonded in a 1-coordinate geometry to three Er3+, one Fe3+, and one C+2.72- atom. In the twenty-fifth C+2.72- site, C+2.72- is bonded in an octahedral geometry to three Er3+ and three Ru+2.75+ atoms.