Materials Data on CeBC by Materials Project
CeBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of Ce–B bond distances ranging from 2.69–2.81 Å. There are a spread of Ce–C bond distances ranging from 2.64–2.74 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of Ce–B bond distances ranging from 2.69–2.94 Å. There are a spread of Ce–C bond distances ranging from 2.57–2.94 Å. In the third Ce site, Ce is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of Ce–B bond distances ranging from 2.65–2.96 Å. There are a spread of Ce–C bond distances ranging from 2.54–3.01 Å. In the fourth Ce site, Ce is bonded in a 10-coordinate geometry to five B and five C atoms. There are a spread of Ce–B bond distances ranging from 2.86–2.95 Å. There are a spread of Ce–C bond distances ranging from 2.47–2.81 Å. In the fifth Ce site, Ce is bonded in a 1-coordinate geometry to four B and five C atoms. There are a spread of Ce–B bond distances ranging from 2.72–2.97 Å. There are a spread of Ce–C bond distances ranging from 2.49–2.87 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five Ce and one C atom. The B–C bond length is 1.49 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five Ce and two C atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–C bond length. In the third B site, B is bonded in a bent 150 degrees geometry to five Ce and two C atoms. Both B–C bond lengths are 1.50 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to six Ce and one C atom. The B–C bond length is 1.50 Å. In the fifth B site, B is bonded in a distorted bent 150 degrees geometry to five Ce and two C atoms. There is one shorter (1.49 Å) and one longer (1.51 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 150 degrees geometry to five Ce and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five Ce and two B atoms. In the third C site, C is bonded in a distorted bent 150 degrees geometry to five Ce and two B atoms. In the fourth C site, C is bonded in a distorted octahedral geometry to five Ce and one B atom. In the fifth C site, C is bonded in a 1-coordinate geometry to five Ce and one B atom.