Materials Data on Ce5B4C5 by Materials Project
Ce5B4C5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are ten inequivalent Ce+3.20+ sites. In the first Ce+3.20+ site, Ce+3.20+ is bonded to five C+3.20- atoms to form CeC5 square pyramids that share a cornercorner with one CeC6 octahedra and corners with two CeC5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ce–C bond distances ranging from 2.56–2.77 Å. In the second Ce+3.20+ site, Ce+3.20+ is bonded in a 5-coordinate geometry to one B and four C+3.20- atoms. The Ce–B bond length is 2.68 Å. There are a spread of Ce–C bond distances ranging from 2.65–2.76 Å. In the third Ce+3.20+ site, Ce+3.20+ is bonded in a 1-coordinate geometry to four C+3.20- atoms. There are a spread of Ce–C bond distances ranging from 2.62–2.85 Å. In the fourth Ce+3.20+ site, Ce+3.20+ is bonded in a 5-coordinate geometry to five C+3.20- atoms. There are a spread of Ce–C bond distances ranging from 2.41–2.75 Å. In the fifth Ce+3.20+ site, Ce+3.20+ is bonded in a 5-coordinate geometry to six C+3.20- atoms. There are a spread of Ce–C bond distances ranging from 2.41–2.95 Å. In the sixth Ce+3.20+ site, Ce+3.20+ is bonded to five C+3.20- atoms to form distorted CeC5 square pyramids that share a cornercorner with one CeC6 octahedra, corners with two CeC5 square pyramids, edges with two equivalent CeC6 octahedra, and edges with two equivalent CeC5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ce–C bond distances ranging from 2.44–2.72 Å. In the seventh Ce+3.20+ site, Ce+3.20+ is bonded to five C+3.20- atoms to form distorted CeC5 square pyramids that share a cornercorner with one CeC6 octahedra, corners with two CeC5 square pyramids, edges with two equivalent CeC6 octahedra, and edges with two equivalent CeC5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ce–C bond distances ranging from 2.48–2.69 Å. In the eighth Ce+3.20+ site, Ce+3.20+ is bonded in a 4-coordinate geometry to four C+3.20- atoms. There are a spread of Ce–C bond distances ranging from 2.60–2.85 Å. In the ninth Ce+3.20+ site, Ce+3.20+ is bonded to six C+3.20- atoms to form a mixture of distorted corner and edge-sharing CeC6 octahedra. There are a spread of Ce–C bond distances ranging from 2.51–3.01 Å. In the tenth Ce+3.20+ site, Ce+3.20+ is bonded in a 5-coordinate geometry to one B and four C+3.20- atoms. The Ce–B bond length is 2.67 Å. There are a spread of Ce–C bond distances ranging from 2.61–2.75 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a bent 150 degrees geometry to two C+3.20- atoms. Both B–C bond lengths are 1.47 Å. In the second B site, B is bonded in a distorted single-bond geometry to one C+3.20- atom. The B–C bond length is 1.48 Å. In the third B site, B is bonded in a distorted single-bond geometry to one Ce+3.20+ and one C+3.20- atom. The B–C bond length is 1.48 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one C+3.20- atom. The B–C bond length is 1.50 Å. In the fifth B site, B is bonded in a distorted single-bond geometry to one C+3.20- atom. The B–C bond length is 1.50 Å. In the sixth B site, B is bonded in a bent 150 degrees geometry to one Ce+3.20+ and two C+3.20- atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the seventh B site, B is bonded in a bent 150 degrees geometry to two C+3.20- atoms. There is one shorter (1.47 Å) and one longer (1.48 Å) B–C bond length. In the eighth B site, B is bonded in a bent 150 degrees geometry to two C+3.20- atoms. Both B–C bond lengths are 1.47 Å. There are ten inequivalent C+3.20- sites. In the first C+3.20- site, C+3.20- is bonded to five Ce+3.20+ and one B atom to form a mixture of distorted corner and edge-sharing CCe5B octahedra. The corner-sharing octahedra tilt angles range from 2–20°. In the second C+3.20- site, C+3.20- is bonded to five Ce+3.20+ and one B atom to form a mixture of distorted corner and edge-sharing CCe5B octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the third C+3.20- site, C+3.20- is bonded in a distorted bent 150 degrees geometry to four Ce+3.20+ and two B atoms. In the fourth C+3.20- site, C+3.20- is bonded in a distorted bent 150 degrees geometry to five Ce+3.20+ and two B atoms. In the fifth C+3.20- site, C+3.20- is bonded in a distorted bent 150 degrees geometry to four Ce+3.20+ and two B atoms. In the sixth C+3.20- site, C+3.20- is bonded in a 1-coordinate geometry to four Ce+3.20+ and one B atom. In the seventh C+3.20- site, C+3.20- is bonded to six Ce+3.20+ atoms to form a mixture of corner and edge-sharing CCe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the eighth C+3.20- site, C+3.20- is bonded in a 1-coordinate geometry to five Ce+3.20+ and one B atom. In the ninth C+3.20- site, C+3.20- is bonded to five Ce+3.20+ and one B atom to form a mixture of distorted corner and edge-sharing CCe5B octahedra. The corner-sharing octahedra tilt angles range from 2–20°. In the tenth C+3.20- site, C+3.20- is bonded in a 6-coordinate geometry to five Ce+3.20+ and one B atom.