Materials Data on Cs11Tl6Cl29 by Materials Project
Cs11Tl6Cl29 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with two equivalent CsCl12 cuboctahedra and faces with six TlCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.76–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.50–3.87 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–3.88 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.61–4.04 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.63–3.88 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.78–3.89 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six Cl1- atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Cl bond distances ranging from 2.54–2.86 Å. In the second Tl3+ site, Tl3+ is bonded to six Cl1- atoms to form distorted TlCl6 octahedra that share corners with two equivalent TlCl6 octahedra and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Tl–Cl bond distances ranging from 2.48–3.08 Å. In the third Tl3+ site, Tl3+ is bonded to six Cl1- atoms to form TlCl6 octahedra that share corners with three TlCl6 octahedra and faces with two equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Tl–Cl bond distances ranging from 2.57–2.79 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Tl3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Tl3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Tl3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Tl3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the eleventh Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Tl3+ atoms to form distorted face-sharing ClCs4Tl2 octahedra.