Materials Data on Tb10B7C10 by Materials Project

Abstract

Tb10B7C10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Tb10B7C10 sheets oriented in the (0, 0, 1) direction. there are ten inequivalent Tb+3.10+ sites. In the first Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.53–2.67 Å. In the second Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–90°. There are a spread of Tb–C bond distances ranging from 2.32–2.64 Å. In the third Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.32–2.60 Å. In the fourth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.52–2.69 Å. In the fifth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.31–2.59 Å. In the sixth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share a cornercorner with one TbC6 octahedra, corners with four TbC5 square pyramids, and edges with eight TbC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–C bond distances ranging from 2.50–2.59 Å. In the seventh Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.52–2.69 Å. In the eighth Tb+3.10+ site, Tb+3.10+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TbC6 octahedra. There are a spread of Tb–C bond distances ranging from 2.53–2.85 Å. In the ninth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.51–2.69 Å. In the tenth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.31–2.64 Å. There are eight inequivalent B+1.29+ sites. In the first B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the second B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the third B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.47 Å. In the fourth B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.47 Å. In the fifth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.49 Å. In the sixth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the seventh B+1.29+ site, B+1.29+ is bonded in a linear geometry to two C4- atoms. Both B–C bond lengths are 1.47 Å. In the eighth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. There are ten inequivalent C4- sites. In the first C4- site, C4- is bonded to six Tb+3.10+ atoms to form a mixture of corner and edge-sharing CTb6 octahedra. The corner-sharing octahedra tilt angles range from 0–88°. In the second C4- site, C4- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one B+1.29+ atom. In the third C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CTb5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the fourth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with five CTb6 octahedra and edges with six CTb5B octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with seven CTb6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the sixth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with six CTb6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the seventh C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with six CTb6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the eighth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with seven CTb6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the ninth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CTb5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the tenth C4- site, C4- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one B+1.29+ atom.