Materials Data on La3C3Cl2 by Materials Project
La3C3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to four C+2.33- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.45–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.14–3.22 Å. In the second La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.33- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.65–2.86 Å. There are a spread of La–Cl bond distances ranging from 2.94–3.27 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.33- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.92 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.31 Å. There are three inequivalent C+2.33- sites. In the first C+2.33- site, C+2.33- is bonded in a 6-coordinate geometry to five La3+ and one C+2.33- atom. The C–C bond length is 1.36 Å. In the second C+2.33- site, C+2.33- is bonded to five La3+ and one C+2.33- atom to form a mixture of distorted edge and corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 66°. In the third C+2.33- site, C+2.33- is bonded in a 6-coordinate geometry to five La3+ and one C+2.33- atom. The C–C bond length is 1.34 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.