Materials Data on Er5Re2C7 by Materials Project

Abstract

Er5Re2C7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six C+3.14- atoms to form ErC6 octahedra that share corners with four equivalent ReC4 tetrahedra, edges with two equivalent ErC6 octahedra, edges with eight equivalent ErC5 square pyramids, and edges with two equivalent ReC4 tetrahedra. There are four shorter (2.48 Å) and two longer (2.63 Å) Er–C bond lengths. In the second Er3+ site, Er3+ is bonded to five C+3.14- atoms to form distorted ErC5 square pyramids that share corners with five equivalent ErC5 square pyramids, corners with two equivalent ReC4 tetrahedra, edges with two equivalent ErC6 octahedra, edges with four equivalent ErC5 square pyramids, and edges with two equivalent ReC4 tetrahedra. There are a spread of Er–C bond distances ranging from 2.34–2.55 Å. Re+3.50+ is bonded to four C+3.14- atoms to form distorted ReC4 tetrahedra that share corners with two equivalent ErC6 octahedra, corners with four equivalent ErC5 square pyramids, corners with four equivalent ReC4 tetrahedra, an edgeedge with one ErC6 octahedra, and edges with four equivalent ErC5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.06 Å) and two longer (2.14 Å) Re–C bond lengths. There are four inequivalent C+3.14- sites. In the first C+3.14- site, C+3.14- is bonded to four Er3+ and two equivalent Re+3.50+ atoms to form CEr4Re2 octahedra that share corners with two equivalent CEr4Re2 octahedra and edges with eleven CEr5C octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C+3.14- site, C+3.14- is bonded in a linear geometry to two equivalent C+3.14- atoms. Both C–C bond lengths are 1.36 Å. In the third C+3.14- site, C+3.14- is bonded to five Er3+ and one C+3.14- atom to form a mixture of corner and edge-sharing CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth C+3.14- site, C+3.14- is bonded to four equivalent Er3+ and two equivalent Re+3.50+ atoms to form a mixture of corner and edge-sharing CEr4Re2 octahedra. The corner-sharing octahedra tilt angles range from 3–29°.