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DOE OSTI2020

Materials Data on Ce(HoS2)3 by Materials Project

Ce(HoS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ho–S bond distances ranging from 2.69–2.93 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.77 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four equivalent HoS6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.79 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second S2- site, S2- is bonded to three Ho3+ and one Ce3+ atom to form distorted SCeHo3 trigonal pyramids that share corners with two equivalent SCe2Ho3 square pyramids, corners with four SCe2Ho3 trigonal bipyramids, corners with two equivalent SCeHo3 trigonal pyramids, edges with three equivalent SCe2Ho3 square pyramids, and edges with two equivalent SCe3Ho2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Ho3+ and two equivalent Ce3+ atoms to form distorted SCe2Ho3 square pyramids that share corners with six SCe2Ho3 trigonal bipyramids, corners with two equivalent SCeHo3 trigonal pyramids, edges with four equivalent SCe2Ho3 square pyramids, edges with two SCe2Ho3 trigonal bipyramids, and edges with three equivalent SCeHo3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent Ce3+ atoms to form distorted SCe2Ho3 trigonal bipyramids that share corners with two equivalent SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with three equivalent SCeHo3 trigonal pyramids, an edgeedge with one SCe2Ho3 square pyramid, and edges with five SCe2Ho3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Ho3+ and three equivalent Ce3+ atoms to form distorted SCe3Ho2 trigonal bipyramids that share corners with four equivalent SCe2Ho3 square pyramids, corners with two equivalent SCe2Ho3 trigonal bipyramids, a cornercorner with one SCeHo3 trigonal pyramid, an edgeedge with one SCe2Ho3 square pyramid, edges with seven SCe2Ho3 trigonal bipyramids, and edges with two equivalent SCeHo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeHo4S7 by Materials Project

Ho4CeS7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share a cornercorner with one CeS6 octahedra, corners with two equivalent HoS6 octahedra, corners with six equivalent HoS7 pentagonal bipyramids, edges with five equivalent HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Ho–S bond distances ranging from 2.69–2.81 Å. In the second Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent CeS6 octahedra, corners with six equivalent HoS6 octahedra, an edgeedge with one HoS6 octahedra, edges with three equivalent CeS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Ho–S bond distances ranging from 2.74–2.98 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with two equivalent HoS6 octahedra, corners with four equivalent HoS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, and edges with six equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.77 Å) and four longer (2.82 Å) Ce–S bond lengths. There are four inequivalent S sites. In the first S site, S is bonded to five Ho atoms to form distorted SHo5 trigonal bipyramids that share corners with five equivalent SCeHo3 tetrahedra, corners with four equivalent SCe2Ho3 trigonal bipyramids, an edgeedge with one SCeHo3 tetrahedra, and edges with five SHo5 trigonal bipyramids. In the second S site, S is bonded to three equivalent Ho and two equivalent Ce atoms to form distorted SCe2Ho3 trigonal bipyramids that share corners with four equivalent SCeHo3 tetrahedra, corners with six SHo5 trigonal bipyramids, edges with three equivalent SCeHo3 tetrahedra, and edges with six SHo5 trigonal bipyramids. In the third S site, S is bonded to three Ho and one Ce atom to form distorted SCeHo3 tetrahedra that share corners with three equivalent SCeHo3 tetrahedra, corners with nine SHo5 trigonal bipyramids, and edges with four SHo5 trigonal bipyramids. In the fourth S site, S is bonded in a square co-planar geometry to four equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(HoS2)11 by Materials Project

Ce4(HoS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ho–S bond distances ranging from 2.70–2.88 Å. In the second Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the third Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four HoS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ho–S bond distances ranging from 2.65–2.79 Å. In the fourth Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.79 Å. In the fifth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the sixth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ho–S bond lengths are 2.74 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.05 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.36 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 trigonal bipyramids that share corners with two equivalent SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with two SCeHo3 trigonal pyramids, an edgeedge with one SCe2Ho3 square pyramid, edges with five SCe2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Ho atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Ho and one Ce atom. In the fourth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with six SCe2Ho3 trigonal bipyramids, corners with three SCeHo3 trigonal pyramids, edges with four SCe2Ho3 square pyramids, edges with two SCe2Ho3 trigonal bipyramids, and an edgeedge with one SCeHo3 trigonal pyramid. In the fifth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with two equivalent SCe2Ho3 square pyramids, corners with four SCe3Ho2 trigonal bipyramids, corners with two equivalent SHo4 trigonal pyramids, edges with five SCe2Ho3 square pyramids, an edgeedge with one SCe3Ho2 trigonal bipyramid, and edges with two equivalent SCeHo3 trigonal pyramids. In the sixth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with four SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with four SCeHo3 trigonal pyramids, edges with four SCe2Ho3 square pyramids, edges with three SCe3Ho2 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the seventh S site, S is bonded to two equivalent Ho and three Ce atoms to form distorted SCe3Ho2 trigonal bipyramids that share corners with six SCe2Ho3 square pyramids, corners with four equivalent SHo4 trigonal pyramids, edges with two SCe2Ho3 square pyramids, edges with six SCe2Ho3 trigonal bipyramids, and edges with three SCeHo3 trigonal pyramids. In the eighth S site, S is bonded to three Ho and one Ce atom to form SCeHo3 trigonal pyramids that share corners with four SCe2Ho3 square pyramids, corners with two SCe2Ho3 trigonal bipyramids, corners with five SCeHo3 trigonal pyramids, edges with three SCe2Ho3 square pyramids, and edges with two equivalent SCe3Ho2 trigonal bipyramids. In the ninth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with three equivalent SHo4 trigonal pyramids, edges with two equivalent SCe2Ho3 square pyramids, and an edgeedge with one SCe3Ho2 trigonal bipyramid. In the tenth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SCe2Ho3 trigonal bipyramids, corners with five SCeHo3 trigonal pyramids, edges with three SCe2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Ho and three Ce atoms to form distorted SCe3Ho2 trigonal bipyramids that share corners with four SCe2Ho3 square pyramids, corners with two equivalent SCe2Ho3 trigonal bipyramids, corners with three SCeHo3 trigonal pyramids, edges with three SCe2Ho3 square pyramids, edges with five SCe2Ho3 trigonal bipyramids, and an edgeedge with one SHo4 trigonal pyramid.

36 MATERIALS SCIENCE↗