DOI: 10.17188/1677213
title: Materials Data on TlBi(SO4)2 by Materials Project

description: TlBi(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Tl–O bond distances ranging from 3.14–3.58 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Tl–O bond distances ranging from 3.16–3.50 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Tl–O bond distances ranging from 3.09–3.50 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 3.14–3.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share corners with four SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.47–2.51 Å. In the second Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share corners with four SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.44–2.60 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom.