DOI: 10.17188/1727614
title: Materials Data on Tb10B9C10 by Materials Project

description: Tb10B9C10 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Tb10B9C10 sheets oriented in the (0, 1, 0) direction. there are ten inequivalent Tb+3.10+ sites. In the first Tb+3.10+ site, Tb+3.10+ is bonded in a distorted square co-planar geometry to four C4- atoms. There are a spread of Tb–C bond distances ranging from 2.51–2.70 Å. In the second 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 and corners with four TbC5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–C bond distances ranging from 2.57–2.83 Å. In the third 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, edges with two equivalent TbC6 octahedra, and edges with six TbC5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Tb–C bond distances ranging from 2.40–2.70 Å. In the fourth Tb+3.10+ site, Tb+3.10+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Tb–C bond distances ranging from 2.54–2.71 Å. In the fifth Tb+3.10+ site, Tb+3.10+ is bonded in a square co-planar geometry to four C4- atoms. There are a spread of Tb–C bond distances ranging from 2.52–2.67 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, edges with two equivalent TbC6 octahedra, and edges with six TbC5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Tb–C bond distances ranging from 2.42–2.61 Å. In the seventh Tb+3.10+ site, Tb+3.10+ is bonded in a distorted rectangular see-saw-like geometry to four C4- atoms. There are a spread of Tb–C bond distances ranging from 2.48–2.66 Å. In the eighth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form distorted TbC5 square pyramids that share a cornercorner with one TbC6 octahedra, corners with four TbC5 square pyramids, edges with two equivalent TbC6 octahedra, and edges with six TbC5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tb–C bond distances ranging from 2.45–2.71 Å. In the ninth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form distorted TbC5 square pyramids that share a cornercorner with one TbC6 octahedra, corners with four TbC5 square pyramids, edges with two equivalent TbC6 octahedra, and edges with six TbC5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tb–C bond distances ranging from 2.40–2.62 Å. In the tenth 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 2.53–2.70 Å. There are nine inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a linear geometry to two C4- atoms. Both B–C bond lengths are 1.45 Å. In the second B1+ site, B1+ is bonded in a linear geometry to two C4- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) B–C bond length. In the third B1+ site, B1+ is bonded in a linear geometry to two C4- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) B–C bond length. In the fourth B1+ site, B1+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.55 Å. In the fifth B1+ site, B1+ is bonded in a linear geometry to two C4- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) B–C bond length. In the sixth B1+ site, B1+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.55 Å. In the seventh B1+ site, B1+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.55 Å. In the eighth B1+ site, B1+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.55 Å. In the ninth B1+ site, B1+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.53 Å. There are ten inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one B1+ atom. In the second C4- site, C4- is bonded in a distorted bent 150 degrees geometry to four Tb+3.10+ and two B1+ atoms. In the third 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 0–3°. In the fourth C4- site, C4- is bonded to five Tb+3.10+ and one B1+ atom to form a mixture of distorted corner and edge-sharing CTb5B octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fifth C4- site, C4- is bonded in a distorted bent 150 degrees geometry to four Tb+3.10+ and two B1+ atoms. In the sixth C4- site, C4- is bonded to five Tb+3.10+ and one B1+ atom to form a mixture of distorted corner and edge-sharing CTb5B octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the seventh C4- site, C4- is bonded to five Tb+3.10+ and one B1+ atom to form a mixture of distorted corner and edge-sharing CTb5B octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the eighth C4- site, C4- is bonded to five Tb+3.10+ and one B1+ atom to form a mixture of distorted corner and edge-sharing CTb5B octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the ninth C4- site, C4- is bonded in a 2-coordinate geometry to four Tb+3.10+ and two B1+ atoms. In the tenth C4- site, C4- is bonded in a distorted bent 150 degrees geometry to four Tb+3.10+ and two B1+ atoms.