Materials Data on Tl8Cu4F11 by Materials Project

Abstract

Cu4Tl8F11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 2.03–2.33 Å. In the second Cu site, Cu is bonded in a distorted T-shaped geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.46 Å. In the third Cu site, Cu is bonded in a linear geometry to two F atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Cu–F bond length. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.87–2.22 Å. In the fifth Cu site, Cu is bonded in a distorted L-shaped geometry to one Tl and two F atoms. The Cu–Tl bond length is 2.99 Å. There are one shorter (2.04 Å) and one longer (2.28 Å) Cu–F bond lengths. In the sixth Cu site, Cu is bonded in a 2-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.87–2.50 Å. In the seventh Cu site, Cu is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–F bond length. In the eighth Cu site, Cu is bonded in a linear geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.66 Å. There are sixteen inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted single-bond geometry to one F atom. The Tl–F bond length is 2.61 Å. In the second Tl site, Tl is bonded in a 1-coordinate geometry to four F atoms. There are a spread of Tl–F bond distances ranging from 2.57–2.78 Å. In the third Tl site, Tl is bonded in a distorted L-shaped geometry to two F atoms. There are one shorter (2.46 Å) and one longer (2.66 Å) Tl–F bond lengths. In the fourth Tl site, Tl is bonded in a 1-coordinate geometry to one F atom. The Tl–F bond length is 2.54 Å. In the fifth Tl site, Tl is bonded in a 2-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.42–2.72 Å. In the sixth Tl site, Tl is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.68–2.73 Å. In the seventh Tl site, Tl is bonded in a 1-coordinate geometry to two F atoms. There are one shorter (2.41 Å) and one longer (2.70 Å) Tl–F bond lengths. In the eighth Tl site, Tl is bonded in a distorted single-bond geometry to one F atom. The Tl–F bond length is 2.64 Å. In the ninth Tl site, Tl is bonded in a 4-coordinate geometry to one Cu and three F atoms. There are a spread of Tl–F bond distances ranging from 2.73–2.79 Å. In the tenth Tl site, Tl is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.55–2.68 Å. In the eleventh Tl site, Tl is bonded in a single-bond geometry to one F atom. The Tl–F bond length is 2.52 Å. In the twelfth Tl site, Tl is bonded in a distorted trigonal non-coplanar geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.57–2.67 Å. In the thirteenth Tl site, Tl is bonded in a 1-coordinate geometry to five F atoms. There are a spread of Tl–F bond distances ranging from 2.61–2.76 Å. In the fourteenth Tl site, Tl is bonded in a 1-coordinate geometry to two F atoms. There are one shorter (2.45 Å) and one longer (2.69 Å) Tl–F bond lengths. In the fifteenth Tl site, Tl is bonded in a single-bond geometry to one F atom. The Tl–F bond length is 2.47 Å. In the sixteenth Tl site, Tl is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Tl–F bond distances ranging from 2.63–2.74 Å. There are twenty-two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Cu atoms. In the second F site, F is bonded in a 2-coordinate geometry to three Tl atoms. In the third F site, F is bonded in a distorted single-bond geometry to one Cu and two equivalent Tl atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the fifth F site, F is bonded in a single-bond geometry to one Cu atom. In the sixth F site, F is bonded in a 3-coordinate geometry to two Cu and one Tl atom. In the seventh F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the eighth F site, F is bonded in a single-bond geometry to one Cu and two equivalent Tl atoms. In the ninth F site, F is bonded in a 1-coordinate geometry to one Cu and two Tl atoms. In the tenth F site, F is bonded in a water-like geometry to two Tl atoms. In the eleventh F site, F is bonded in a distorted rectangular see-saw-like geometry to one Cu and three Tl atoms. In the twelfth F site, F is bonded in a 4-coordinate geometry to one Cu and three Tl atoms. In the thirteenth F site, F is bonded in a 1-coordinate geometry to one Cu and two Tl atoms. In the fourteenth F site, F is bonded in a distorted trigonal planar geometry to three Tl atoms. In the fifteenth F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the seventeenth F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the eighteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Cu and one Tl atom. In the nineteenth F site, F is bonded in a distorted single-bond geometry to one Cu and two equivalent Tl atoms. In the twentieth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the twenty-first F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the twenty-second F site, F is bonded in a 2-coordinate geometry to one Cu and two Tl atoms.