DOI: 10.17188/1281171
title: Materials Data on Er5Si3C by Materials Project

description: Er5Si3C crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are thirteen inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted single-bond geometry to five Si4- and one C3- atom. There are a spread of Er–Si bond distances ranging from 2.93–3.63 Å. The Er–C bond length is 2.36 Å. In the second Er3+ site, Er3+ is bonded in a 1-coordinate geometry to three Si4- and two C3- atoms. There are two shorter (2.94 Å) and one longer (3.26 Å) Er–Si bond lengths. There are one shorter (2.43 Å) and one longer (2.84 Å) Er–C bond lengths. In the third Er3+ site, Er3+ is bonded in a 1-coordinate geometry to three Si4- and one C3- atom. There are a spread of Er–Si bond distances ranging from 3.00–3.51 Å. The Er–C bond length is 2.47 Å. In the fourth Er3+ site, Er3+ is bonded in a 2-coordinate geometry to five Si4- and two C3- atoms. There are a spread of Er–Si bond distances ranging from 2.95–3.57 Å. There are one shorter (2.44 Å) and one longer (2.54 Å) Er–C bond lengths. In the fifth Er3+ site, Er3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.93–3.44 Å. In the sixth Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 octahedra that share a cornercorner with one CEr4Si2 octahedra, corners with three equivalent ErSi6 octahedra, edges with three equivalent ErSi6 octahedra, and a faceface with one ErSi6 octahedra. The corner-sharing octahedra tilt angles range from 31–73°. There are a spread of Er–Si bond distances ranging from 2.91–3.07 Å. In the seventh Er3+ site, Er3+ is bonded in a distorted single-bond geometry to three Si4- and one C3- atom. There are one shorter (2.86 Å) and two longer (2.97 Å) Er–Si bond lengths. The Er–C bond length is 2.23 Å. In the eighth Er3+ site, Er3+ is bonded in a 2-coordinate geometry to four Si4- and two C3- atoms. There are a spread of Er–Si bond distances ranging from 2.92–3.44 Å. Both Er–C bond lengths are 2.51 Å. In the ninth Er3+ site, Er3+ is bonded in a distorted single-bond geometry to four Si4- and one C3- atom. There are two shorter (2.98 Å) and two longer (3.09 Å) Er–Si bond lengths. The Er–C bond length is 2.41 Å. In the tenth Er3+ site, Er3+ is bonded in a distorted single-bond geometry to four Si4- and one C3- atom. There are two shorter (3.00 Å) and two longer (3.06 Å) Er–Si bond lengths. The Er–C bond length is 2.36 Å. In the eleventh Er3+ site, Er3+ is bonded in a 1-coordinate geometry to five Si4- and one C3- atom. There are a spread of Er–Si bond distances ranging from 2.90–3.63 Å. The Er–C bond length is 2.43 Å. In the twelfth Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 octahedra that share a cornercorner with one CEr4Si2 octahedra, corners with three equivalent ErSi6 octahedra, edges with three equivalent ErSi6 octahedra, and a faceface with one ErSi6 octahedra. The corner-sharing octahedra tilt angles range from 31–73°. There are a spread of Er–Si bond distances ranging from 2.94–3.13 Å. In the thirteenth Er3+ site, Er3+ is bonded in a 4-coordinate geometry to three Si4- and two C3- atoms. There are two shorter (2.93 Å) and one longer (3.51 Å) Er–Si bond lengths. There are one shorter (2.43 Å) and one longer (2.69 Å) Er–C bond lengths. There are nine inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Er3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Er3+ atoms. In the third Si4- site, Si4- is bonded in a distorted single-bond geometry to four Er3+ and one C3- atom. The Si–C bond length is 1.88 Å. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Er3+ atoms. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Er3+ atoms. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Er3+ atoms. In the seventh Si4- site, Si4- is bonded in a distorted single-bond geometry to two equivalent Er3+ and one C3- atom. The Si–C bond length is 1.84 Å. In the eighth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Er3+ atoms. In the ninth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Er3+ atoms. There are nine inequivalent C3- sites. In the first C3- site, C3- is bonded to four Er3+ and two equivalent Si4- atoms to form distorted CEr4Si2 octahedra that share corners with two equivalent CEr6 octahedra and corners with four equivalent ErSi6 octahedra. The corner-sharing octahedra tilt angles range from 3–73°. In the second C3- site, C3- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with three equivalent CEr4Si2 octahedra and a faceface with one CEr6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third C3- site, C3- is bonded to six Er3+ atoms to form face-sharing CEr6 octahedra. In the fourth C3- site, C3- is bonded in a 4-coordinate geometry to three equivalent Er3+ and one C3- atom. The C–C bond length is 1.35 Å. In the fifth C3- site, C3- is bonded to four Er3+ and two equivalent Si4- atoms to form CEr4Si2 octahedra that share corners with two equivalent CEr6 octahedra and corners with four equivalent ErSi6 octahedra. The corner-sharing octahedra tilt angles range from 2–73°. In the sixth C3- site, C3- is bonded in a trigonal pyramidal geometry to three equivalent Er3+ and one C3- atom. In the seventh C3- site, C3- is bonded to six equivalent Er3+ atoms to form face-sharing CEr6 octahedra. In the eighth C3- site, C3- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with three equivalent CEr4Si2 octahedra and a faceface with one CEr6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the ninth C3- site, C3- is bonded in an octahedral geometry to six equivalent Er3+ atoms.