Materials Data on Tm9B5S21 by Materials Project

Tm9B5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with four TmS7 pentagonal bipyramids, corners with two BS4 tetrahedra, an edgeedge with one TmS7 pentagonal bipyramid, and an edgeedge with one BS4 tetrahedra. There are a spread of Tm–S bond distances ranging from 2.59–2.89 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tm–S bond distances ranging from 2.60–3.07 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tm–S bond distances ranging from 2.67–2.95 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tm–S bond distances ranging from 2.61–3.12 Å. In the fifth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS7 pentagonal bipyramids, corners with two BS4 tetrahedra, edges with two TmS7 pentagonal bipyramids, and an edgeedge with one BS4 tetrahedra. There are a spread of Tm–S bond distances ranging from 2.67–2.93 Å. In the sixth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS7 pentagonal bipyramids, corners with two BS4 tetrahedra, an edgeedge with one TmS7 pentagonal bipyramid, and an edgeedge with one BS4 tetrahedra. There are a spread of Tm–S bond distances ranging from 2.59–2.87 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with three TmS7 pentagonal bipyramids and edges with two TmS7 pentagonal bipyramids. There are a spread of B–S bond distances ranging from 1.94–1.97 Å. In the second B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with three TmS7 pentagonal bipyramids and an edgeedge with one TmS7 pentagonal bipyramid. There are a spread of B–S bond distances ranging from 1.94–1.97 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Tm3+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one B3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Tm3+ and one B3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one B3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one B3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one B3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one B3+ atom. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Tm3+ atoms. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Tm3+ and one B3+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to three Tm3+ and one B3+ atom. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Tm3+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Tm3+ and one B3+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Tm3+ and one B3+ atom.