Materials Data on Gd8Rh5C12 by Materials Project

Abstract

Gd8Rh5C12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to nine C+3.33- atoms. There are a spread of Gd–C bond distances ranging from 2.45–2.83 Å. In the second Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to nine C+3.33- atoms. There are a spread of Gd–C bond distances ranging from 2.46–2.82 Å. In the third Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to nine C+3.33- atoms. There are a spread of Gd–C bond distances ranging from 2.37–2.97 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine C+3.33- atoms. There are a spread of Gd–C bond distances ranging from 2.38–2.97 Å. In the fifth Gd3+ site, Gd3+ is bonded to six C+3.33- atoms to form GdC6 octahedra that share corners with four CGd4RhC octahedra and faces with two equivalent GdC6 octahedra. The corner-sharing octahedra tilt angles range from 43–105°. There are a spread of Gd–C bond distances ranging from 2.61–2.71 Å. In the sixth Gd3+ site, Gd3+ is bonded to six C+3.33- atoms to form GdC6 octahedra that share corners with four CGd4RhC octahedra and faces with two equivalent GdC6 octahedra. The corner-sharing octahedra tilt angles range from 43–105°. There are a spread of Gd–C bond distances ranging from 2.62–2.70 Å. In the seventh Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to four C+3.33- atoms. There are a spread of Gd–C bond distances ranging from 2.68–2.99 Å. In the eighth Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to four C+3.33- atoms. There are a spread of Gd–C bond distances ranging from 2.69–2.99 Å. There are five inequivalent Rh+3.20+ sites. In the first Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two C+3.33- atoms. Both Rh–C bond lengths are 1.97 Å. In the second Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two C+3.33- atoms. Both Rh–C bond lengths are 2.02 Å. In the third Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two C+3.33- atoms. Both Rh–C bond lengths are 2.02 Å. In the fourth Rh+3.20+ site, Rh+3.20+ is bonded in a water-like geometry to two C+3.33- atoms. There are one shorter (2.12 Å) and one longer (2.29 Å) Rh–C bond lengths. In the fifth Rh+3.20+ site, Rh+3.20+ is bonded in a water-like geometry to two C+3.33- atoms. There are one shorter (2.12 Å) and one longer (2.30 Å) Rh–C bond lengths. There are twelve inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to four Gd3+, one Rh+3.20+, and one C+3.33- atom to form distorted CGd4RhC octahedra that share a cornercorner with one CGd4RhC octahedra, corners with two equivalent GdC6 octahedra, and edges with two equivalent CGd4RhC octahedra. The corner-sharing octahedra tilt angles range from 0–105°. The C–C bond length is 1.30 Å. In the second C+3.33- site, C+3.33- is bonded to four Gd3+, one Rh+3.20+, and one C+3.33- atom to form CGd4RhC octahedra that share a cornercorner with one CGd4RhC octahedra, corners with two equivalent GdC6 octahedra, and edges with two equivalent CGd4RhC octahedra. The corner-sharing octahedra tilt angles range from 0–105°. The C–C bond length is 1.30 Å. In the third C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to four Gd3+, one Rh+3.20+, and one C+3.33- atom. In the fourth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to four Gd3+, one Rh+3.20+, and one C+3.33- atom. In the fifth C+3.33- site, C+3.33- is bonded in a 7-coordinate geometry to four Gd3+, two Rh+3.20+, and one C+3.33- atom. The C–C bond length is 1.34 Å. In the sixth C+3.33- site, C+3.33- is bonded in a 7-coordinate geometry to four Gd3+, two Rh+3.20+, and one C+3.33- atom. The C–C bond length is 1.34 Å. In the seventh C+3.33- site, C+3.33- is bonded to five Gd3+ and one C+3.33- atom to form a mixture of distorted edge and corner-sharing CGd5C octahedra. The corner-sharing octahedra tilt angles range from 8–15°. In the eighth C+3.33- site, C+3.33- is bonded to five Gd3+ and one C+3.33- atom to form a mixture of distorted edge and corner-sharing CGd5C octahedra. The corner-sharing octahedra tilt angles range from 7–15°. In the ninth C+3.33- site, C+3.33- is bonded in a 4-coordinate geometry to six Gd3+, one Rh+3.20+, and one C+3.33- atom. The C–C bond length is 1.35 Å. In the tenth C+3.33- site, C+3.33- is bonded in a 4-coordinate geometry to six Gd3+, one Rh+3.20+, and one C+3.33- atom. The C–C bond length is 1.35 Å. In the eleventh C+3.33- site, C+3.33- is bonded to five Gd3+ and one C+3.33- atom to form CGd5C octahedra that share corners with two equivalent GdC6 octahedra, corners with four equivalent CGd5C octahedra, and edges with eight CGd5C octahedra. The corner-sharing octahedra tilt angles range from 8–44°. In the twelfth C+3.33- site, C+3.33- is bonded to five Gd3+ and one C+3.33- atom to form CGd5C octahedra that share corners with two equivalent GdC6 octahedra, corners with four equivalent CGd5C octahedra, and edges with eight CGd5C octahedra. The corner-sharing octahedra tilt angles range from 7–44°.