DOI: 10.17188/1655910
title: Materials Data on Yb7(MnS6)2 by Materials Project

description: Yb7(MnS6)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Yb+2.86+ sites. In the first Yb+2.86+ site, Yb+2.86+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two equivalent MnS6 octahedra, corners with five YbS6 octahedra, corners with two equivalent MnS5 trigonal bipyramids, an edgeedge with one MnS6 octahedra, edges with four YbS6 octahedra, and a faceface with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–77°. There are a spread of Yb–S bond distances ranging from 2.68–3.25 Å. In the second Yb+2.86+ site, Yb+2.86+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.66–3.35 Å. In the third Yb+2.86+ site, Yb+2.86+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, a cornercorner with one SYb4MnS octahedra, corners with six YbS6 octahedra, a cornercorner with one MnS5 trigonal bipyramid, edges with four YbS6 octahedra, edges with two equivalent MnS5 trigonal bipyramids, and a faceface with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–111°. There are a spread of Yb–S bond distances ranging from 2.64–2.99 Å. In the fourth Yb+2.86+ site, Yb+2.86+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one MnS6 octahedra, a cornercorner with one SYb4MnS octahedra, corners with two YbS6 octahedra, corners with three YbS7 pentagonal bipyramids, a cornercorner with one MnS5 trigonal bipyramid, edges with two YbS6 octahedra, edges with two equivalent MnS6 octahedra, and an edgeedge with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–80°. There are a spread of Yb–S bond distances ranging from 2.70–3.05 Å. In the fifth Yb+2.86+ site, Yb+2.86+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent YbS6 octahedra, corners with three YbS7 pentagonal bipyramids, an edgeedge with one MnS6 octahedra, edges with three YbS6 octahedra, edges with two YbS7 pentagonal bipyramids, and an edgeedge with one MnS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Yb–S bond distances ranging from 2.63–3.17 Å. In the sixth Yb+2.86+ site, Yb+2.86+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with three YbS7 pentagonal bipyramids, corners with two equivalent MnS5 trigonal bipyramids, an edgeedge with one MnS6 octahedra, edges with three YbS6 octahedra, edges with two equivalent YbS7 pentagonal bipyramids, and an edgeedge with one MnS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 18°. There are a spread of Yb–S bond distances ranging from 2.79–2.88 Å. In the seventh Yb+2.86+ site, Yb+2.86+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share a cornercorner with one SYb4MnS octahedra, corners with three YbS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, a cornercorner with one MnS5 trigonal bipyramid, an edgeedge with one MnS6 octahedra, edges with two YbS6 octahedra, edges with three YbS7 pentagonal bipyramids, and an edgeedge with one MnS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–60°. There are a spread of Yb–S bond distances ranging from 2.66–3.12 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five S2- atoms to form distorted MnS5 trigonal bipyramids that share a cornercorner with one SYb4MnS octahedra, corners with four YbS6 octahedra, corners with three YbS7 pentagonal bipyramids, edges with three YbS6 octahedra, and edges with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–85°. There are a spread of Mn–S bond distances ranging from 2.24–2.54 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form distorted MnS6 octahedra that share corners with two YbS6 octahedra, corners with three YbS7 pentagonal bipyramids, edges with five YbS6 octahedra, and an edgeedge with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 12–57°. There are a spread of Mn–S bond distances ranging from 2.25–3.00 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb+2.86+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Yb+2.86+ and one Mn2+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Yb+2.86+, one Mn2+, and one S2- atom. The S–S bond length is 2.16 Å. In the fourth S2- site, S2- is bonded to four Yb+2.86+ atoms to form distorted SYb4 tetrahedra that share corners with two equivalent SYb4MnS octahedra, corners with four SYb4Mn square pyramids, a cornercorner with one SYb3Mn tetrahedra, and an edgeedge with one SYb4Mn square pyramid. The corner-sharing octahedra tilt angles range from 6–10°. In the fifth S2- site, S2- is bonded to three Yb+2.86+ and one Mn2+ atom to form distorted SYb3Mn tetrahedra that share corners with two equivalent SYb4MnS octahedra, corners with three SYb4Mn square pyramids, a cornercorner with one SYb4 tetrahedra, and edges with two SYb4Mn square pyramids. The corner-sharing octahedra tilt angles range from 21–94°. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.86+ and one Mn2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Yb+2.86+ and one Mn2+ atom. In the eighth S2- site, S2- is bonded to four Yb+2.86+ and one Mn2+ atom to form distorted SYb4Mn square pyramids that share corners with two SYb4Mn square pyramids, corners with four SYb4 tetrahedra, an edgeedge with one SYb4MnS octahedra, an edgeedge with one SYb4Mn square pyramid, and an edgeedge with one SYb3Mn tetrahedra. In the ninth S2- site, S2- is bonded to four Yb+2.86+, one Mn2+, and one S2- atom to form distorted SYb4MnS octahedra that share corners with two YbS6 octahedra, a cornercorner with one YbS7 pentagonal bipyramid, a cornercorner with one SYb4Mn square pyramid, corners with four SYb4 tetrahedra, a cornercorner with one MnS5 trigonal bipyramid, and edges with four SYb4Mn square pyramids. The corner-sharing octahedra tilt angles range from 42–80°. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb+2.86+ and one Mn2+ atom. In the eleventh S2- site, S2- is bonded to four Yb+2.86+ and one Mn2+ atom to form SYb4Mn square pyramids that share a cornercorner with one SYb4Mn square pyramid, corners with two SYb4 tetrahedra, edges with two equivalent SYb4MnS octahedra, edges with two SYb4Mn square pyramids, and an edgeedge with one SYb3Mn tetrahedra. In the twelfth S2- site, S2- is bonded to four Yb+2.86+ and one Mn2+ atom to form distorted SYb4Mn square pyramids that share a cornercorner with one SYb4MnS octahedra, a cornercorner with one SYb4Mn square pyramid, a cornercorner with one SYb4 tetrahedra, an edgeedge with one SYb4MnS octahedra, an edgeedge with one SYb4Mn square pyramid, and an edgeedge with one SYb4 tetrahedra. The corner-sharing octahedral tilt angles are 12°.