Materials Data on TlAu(CN)2 by Materials Project

Abstract

AuTl(CN)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. In the second Au1- site, Au1- is bonded in a distorted linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. In the third Au1- site, Au1- is bonded in a linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.83–3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.88–3.21 Å. There are six inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. In the second C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. In the third C3+ site, C3+ is bonded in a single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the fifth C3+ site, C3+ is bonded in a single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the sixth C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom.