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LuS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Lu–S bond lengths are 3.21 Å. S+1.50- is bonded to six equivalent Lu3+ and six equivalent S+1.50- atoms to form a mixture of corner, edge, and face-sharing SLu6S6 cuboctahedra. All S–S bond lengths are 2.74 Å.
Gd(LuS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, a cornercorner with one LuS7 pentagonal bipyramid, edges with four equivalent LuS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Lu–S bond distances ranging from 2.63–2.72 Å. In the second Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with three LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Lu–S bond distances ranging from 2.64–2.88 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent LuS7 pentagonal bipyramids, and edges with four equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Lu–S bond distances ranging from 2.61–2.73 Å. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.83–2.99 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Lu3+ and three equivalent Gd3+ atoms to form distorted SGd3Lu2 trigonal bipyramids that share corners with four equivalent SGd2Lu3 square pyramids, corners with two equivalent SGd2Lu3 trigonal bipyramids, a cornercorner with one SGdLu3 trigonal pyramid, an edgeedge with one SGd2Lu3 square pyramid, edges with seven SGd3Lu2 trigonal bipyramids, and edges with two equivalent SGdLu3 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Lu3+ atoms. In the third S2- site, S2- is bonded to three Lu3+ and one Gd3+ atom to form distorted SGdLu3 trigonal pyramids that share corners with two equivalent SGd2Lu3 square pyramids, corners with four SGd3Lu2 trigonal bipyramids, corners with two equivalent SGdLu3 trigonal pyramids, edges with three equivalent SGd2Lu3 square pyramids, and edges with two equivalent SGd3Lu2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Lu3+ and two equivalent Gd3+ atoms to form distorted SGd2Lu3 trigonal bipyramids that share corners with two equivalent SGd2Lu3 square pyramids, corners with two equivalent SGd3Lu2 trigonal bipyramids, corners with three equivalent SGdLu3 trigonal pyramids, an edgeedge with one SGd2Lu3 square pyramid, and edges with five SGd3Lu2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three equivalent Lu3+ and two equivalent Gd3+ atoms to form distorted SGd2Lu3 square pyramids that share corners with six SGd3Lu2 trigonal bipyramids, corners with two equivalent SGdLu3 trigonal pyramids, edges with four equivalent SGd2Lu3 square pyramids, edges with two SGd3Lu2 trigonal bipyramids, and edges with three equivalent SGdLu3 trigonal pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms.
Eu(LuS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Lu–S bond distances ranging from 2.68–3.10 Å. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.84 Å) and four longer (3.06 Å) Eu–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Lu3+ and two equivalent Eu2+ atoms.
Ca(LuS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight LuS6 octahedra, edges with five LuS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–68°. There are a spread of Ca–S bond distances ranging from 2.86–2.99 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six LuS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–S bond distances ranging from 2.67–2.77 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four LuS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–S bond distances ranging from 2.66–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Lu3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form SCa2Lu3 square pyramids that share corners with two equivalent SCa3Lu2 square pyramids, corners with two equivalent SCa2Lu3 trigonal bipyramids, edges with five SCa2Lu3 square pyramids, and edges with three equivalent SCa2Lu3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Lu3+ atoms to form a mixture of edge and corner-sharing SCa3Lu2 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms.
Ba(LuS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.35 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Lu–S bond distances ranging from 2.66–2.74 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Lu–S bond distances ranging from 2.69–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 trigonal bipyramids.
LuS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are five shorter (2.79 Å) and four longer (2.86 Å) Lu–S bond lengths. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SLu5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.68 Å.
Pr(LuS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with three LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Lu–S bond distances ranging from 2.65–2.88 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, a cornercorner with one LuS7 pentagonal bipyramid, edges with four equivalent LuS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Lu–S bond distances ranging from 2.64–2.74 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent LuS7 pentagonal bipyramids, and edges with four equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Lu–S bond distances ranging from 2.62–2.75 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Lu3+ atoms. In the second S2- site, S2- is bonded to three Lu3+ and one Pr3+ atom to form distorted SPrLu3 trigonal pyramids that share corners with two equivalent SPr2Lu3 square pyramids, corners with four SPr2Lu3 trigonal bipyramids, corners with two equivalent SPrLu3 trigonal pyramids, edges with three equivalent SPr2Lu3 square pyramids, and edges with two equivalent SPr3Lu2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Lu3+ and two equivalent Pr3+ atoms to form distorted SPr2Lu3 square pyramids that share corners with six SPr2Lu3 trigonal bipyramids, corners with two equivalent SPrLu3 trigonal pyramids, edges with four equivalent SPr2Lu3 square pyramids, edges with two SPr2Lu3 trigonal bipyramids, and edges with three equivalent SPrLu3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Lu3+ and two equivalent Pr3+ atoms to form distorted SPr2Lu3 trigonal bipyramids that share corners with two equivalent SPr2Lu3 square pyramids, corners with two equivalent SPr3Lu2 trigonal bipyramids, corners with three equivalent SPrLu3 trigonal pyramids, an edgeedge with one SPr2Lu3 square pyramid, and edges with five SPr2Lu3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Lu3+ and three equivalent Pr3+ atoms to form distorted SPr3Lu2 trigonal bipyramids that share corners with four equivalent SPr2Lu3 square pyramids, corners with two equivalent SPr2Lu3 trigonal bipyramids, a cornercorner with one SPrLu3 trigonal pyramid, an edgeedge with one SPr2Lu3 square pyramid, edges with seven SPr2Lu3 trigonal bipyramids, and edges with two equivalent SPrLu3 trigonal pyramids.