Materials Data on Ce4(HoS2)11 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1731424· OSTI ID:1731424

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1731424
• Report Number(s): mp-1197418
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Ho-S
Ce4(HoS2)11
crystal structure