Materials Data on Tl2Cu(CO3)2 by Materials Project

Abstract

CuTl2(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.01–2.29 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.67 Å) and one longer (2.87 Å) Tl–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two equivalent Tl1+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two Tl1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Tl1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Tl1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two Tl1+, and one C4+ atom.