DOI: 10.17188/1276258
title: Materials Data on La20C20Cl13 by Materials Project

description: La20C20Cl13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.35- 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 2.95–3.29 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.35- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.42–2.97 Å. There are two shorter (3.00 Å) and one longer (3.29 Å) La–Cl bond lengths. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to four C+2.35- and two Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–2.76 Å. There are one shorter (3.11 Å) and one longer (3.28 Å) La–Cl bond lengths. In the fourth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.35- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.84 Å. There are a spread of La–Cl bond distances ranging from 2.97–3.32 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.35- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–3.03 Å. There are a spread of La–Cl bond distances ranging from 3.07–3.30 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.35- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.95 Å. There are a spread of La–Cl bond distances ranging from 2.97–3.31 Å. In the seventh La3+ site, La3+ is bonded to five C+2.35- and three Cl1- atoms to form a mixture of distorted face and corner-sharing LaC5Cl3 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.45–2.81 Å. There are a spread of La–Cl bond distances ranging from 2.93–3.25 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to four C+2.35- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.74 Å. There are a spread of La–Cl bond distances ranging from 3.13–3.23 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to four C+2.35- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.73 Å. There are a spread of La–Cl bond distances ranging from 3.13–3.22 Å. In the tenth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.35- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.65–2.87 Å. There are a spread of La–Cl bond distances ranging from 2.98–3.26 Å. There are ten inequivalent C+2.35- sites. In the first C+2.35- site, C+2.35- is bonded in a 6-coordinate geometry to five La3+ and one C+2.35- atom. The C–C bond length is 1.36 Å. In the second C+2.35- site, C+2.35- is bonded to five La3+ and one C+2.35- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. The C–C bond length is 1.36 Å. In the third C+2.35- site, C+2.35- is bonded in a 6-coordinate geometry to five La3+ and one C+2.35- atom. The C–C bond length is 1.36 Å. In the fourth C+2.35- site, C+2.35- is bonded in a 6-coordinate geometry to five La3+ and one C+2.35- atom. In the fifth C+2.35- site, C+2.35- is bonded in a distorted octahedral geometry to five La3+ and one C+2.35- atom. The C–C bond length is 1.35 Å. In the sixth C+2.35- site, C+2.35- is bonded in a 6-coordinate geometry to five La3+ and one C+2.35- atom. The C–C bond length is 1.34 Å. In the seventh C+2.35- site, C+2.35- is bonded in a 6-coordinate geometry to five La3+ and one C+2.35- atom. In the eighth C+2.35- site, C+2.35- is bonded in a 6-coordinate geometry to five La3+ and one C+2.35- atom. In the ninth C+2.35- site, C+2.35- is bonded in a 6-coordinate geometry to five La3+ and one C+2.35- atom. In the tenth C+2.35- site, C+2.35- is bonded in a 6-coordinate geometry to five La3+ and one C+2.35- atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms.