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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr4(HoS2)11 by Materials Project

Pr4(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 2.64–2.77 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 52–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.79 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 52–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.77 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 2.65–2.77 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 55°. There are two shorter (2.72 Å) and four longer (2.73 Å) Ho–S bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.93–3.06 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.47 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 trigonal bipyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with two equivalent SPr3Ho2 trigonal bipyramids, corners with two SPrHo3 trigonal pyramids, an edgeedge with one SPr2Ho3 square pyramid, edges with five SPr2Ho3 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 Pr atom. In the fourth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with six SPr2Ho3 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with four SPr2Ho3 square pyramids, edges with two SPr2Ho3 trigonal bipyramids, and an edgeedge with one SPrHo3 trigonal pyramid. In the fifth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with four SPr3Ho2 trigonal bipyramids, edges with five SPr2Ho3 square pyramids, an edgeedge with one SPr3Ho2 trigonal bipyramid, and edges with two equivalent SPrHo3 trigonal pyramids. In the sixth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with four SPr2Ho3 square pyramids, corners with two equivalent SPr3Ho2 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with four SPr2Ho3 square pyramids, and edges with three SPr3Ho2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Ho and three Pr atoms to form distorted SPr3Ho2 trigonal bipyramids that share corners with six SPr2Ho3 square pyramids, corners with four equivalent SHo4 trigonal pyramids, edges with two SPr2Ho3 square pyramids, edges with six SPr2Ho3 trigonal bipyramids, and edges with three SPrHo3 trigonal pyramids. In the eighth S site, S is bonded to three Ho and one Pr atom to form SPrHo3 trigonal pyramids that share corners with four SPr2Ho3 square pyramids, corners with two SPr2Ho3 trigonal bipyramids, corners with five SPrHo3 trigonal pyramids, edges with three SPr2Ho3 square pyramids, and edges with two equivalent SPr3Ho2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Ho atoms. In the tenth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SPr2Ho3 trigonal bipyramids, corners with five SPrHo3 trigonal pyramids, edges with three SPr2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Ho and three Pr atoms to form distorted SPr3Ho2 trigonal bipyramids that share corners with four SPr2Ho3 square pyramids, corners with two equivalent SPr2Ho3 trigonal bipyramids, a cornercorner with one SPrHo3 trigonal pyramid, edges with three SPr2Ho3 square pyramids, and edges with five SPr2Ho3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(HoS2)3 by Materials Project

Pr(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 38–51°. There are a spread of Ho–S bond distances ranging from 2.69–2.92 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 55–61°. There are a spread of Ho–S bond distances ranging from 2.67–2.77 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 55–61°. There are a spread of Ho–S bond distances ranging from 2.65–2.79 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.05 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 Pr3+ atom to form distorted SPrHo3 trigonal pyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with four SPr2Ho3 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with three equivalent SPr2Ho3 square pyramids, and edges with two equivalent SPr3Ho2 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 Pr3+ atoms to form distorted SPr2Ho3 square pyramids that share corners with six SPr2Ho3 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with four equivalent SPr2Ho3 square pyramids, edges with two SPr2Ho3 trigonal bipyramids, and edges with three equivalent SPrHo3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent Pr3+ atoms to form distorted SPr2Ho3 trigonal bipyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with two equivalent SPr3Ho2 trigonal bipyramids, corners with three equivalent SPrHo3 trigonal pyramids, an edgeedge with one SPr2Ho3 square pyramid, and edges with five SPr2Ho3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Ho3+ and three equivalent Pr3+ atoms to form distorted SPr3Ho2 trigonal bipyramids that share corners with four equivalent SPr2Ho3 square pyramids, corners with two equivalent SPr2Ho3 trigonal bipyramids, a cornercorner with one SPrHo3 trigonal pyramid, an edgeedge with one SPr2Ho3 square pyramid, edges with seven SPr2Ho3 trigonal bipyramids, and edges with two equivalent SPrHo3 trigonal pyramids.

36 MATERIALS SCIENCE↗