Materials Data on LiAlC16Cl12(OF6)4 by Materials Project

Abstract

LiAlC8Cl6(O2F3)2(CCl3)2(CF3)6 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four chloroform molecules, twelve fluoroform molecules, and two LiAlC8Cl6(O2F3)2 clusters. In each LiAlC8Cl6(O2F3)2 cluster, Li1+ is bonded in a 6-coordinate geometry to two O2-, two Cl1-, and two F1- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Li–O bond lengths. There are one shorter (2.51 Å) and one longer (2.75 Å) Li–Cl bond lengths. There are one shorter (2.15 Å) and one longer (2.41 Å) Li–F bond lengths. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.75–1.84 Å. There are eight inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.38 Å. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of C–Cl bond distances ranging from 1.76–1.80 Å. In the third C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.34–1.38 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the fifth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.38 Å. In the sixth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of C–Cl bond distances ranging from 1.76–1.81 Å. In the seventh C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the eighth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.35 Å) and one longer (1.38 Å) C–F bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one C+2.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one C+2.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one C+2.50+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Li1+ and one C+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one C+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Li1+ and one C+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C+2.50+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C+2.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one C+2.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom.