Materials Data on Yb2SnS5 by Materials Project
Yb2SnS5 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–3.25 Å. In the second Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.84–3.11 Å. Sn4+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sn–S bond distances ranging from 2.45–2.87 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Sn4+ atom. In the second S2- site, S2- is bonded to two equivalent Yb3+ and four equivalent Sn4+ atoms to form SYb2Sn4 octahedra that share edges with two equivalent SYb2Sn4 octahedra and edges with four equivalent SYb4Sn trigonal bipyramids. In the third S2- site, S2- is bonded to four Yb3+ and one Sn4+ atom to form distorted SYb4Sn trigonal bipyramids that share edges with two equivalent SYb2Sn4 octahedra and edges with two equivalent SYb4Sn trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. The S–S bond length is 2.11 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Yb3+ and two equivalent S2- atoms.