Materials Data on Tm2CrS4 by Materials Project
Tm2CrS4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent TmS6 octahedra, corners with four TmS7 pentagonal bipyramids, an edgeedge with one TmS6 octahedra, edges with four CrS6 octahedra, and edges with three TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Tm–S bond distances ranging from 2.61–2.73 Å. In the second Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with four TmS6 octahedra, corners with four CrS6 octahedra, edges with three TmS6 octahedra, edges with three CrS6 octahedra, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–71°. There are a spread of Tm–S bond distances ranging from 2.68–3.06 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent TmS6 octahedra, corners with four TmS7 pentagonal bipyramids, an edgeedge with one TmS6 octahedra, edges with four CrS6 octahedra, and edges with three TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Tm–S bond distances ranging from 2.64–2.70 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with four TmS6 octahedra, corners with four CrS6 octahedra, edges with three TmS6 octahedra, edges with three CrS6 octahedra, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–70°. There are a spread of Tm–S bond distances ranging from 2.68–2.95 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four TmS7 pentagonal bipyramids, an edgeedge with one CrS6 octahedra, edges with four TmS6 octahedra, and edges with three TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–54°. There are a spread of Cr–S bond distances ranging from 2.42–2.76 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four TmS7 pentagonal bipyramids, an edgeedge with one CrS6 octahedra, edges with four TmS6 octahedra, and edges with three TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–54°. There are a spread of Cr–S bond distances ranging from 2.43–2.72 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one Cr2+ atom. In the second S2- site, S2- is bonded to three Tm3+ and two Cr2+ atoms to form distorted STm3Cr2 square pyramids that share corners with two equivalent STm4Cr square pyramids, a cornercorner with one STm3Cr tetrahedra, corners with six STm4Cr trigonal bipyramids, edges with three STm3Cr2 square pyramids, an edgeedge with one STm3Cr tetrahedra, and edges with three STm4Cr trigonal bipyramids. In the third S2- site, S2- is bonded to four Tm3+ and one Cr2+ atom to form distorted STm4Cr trigonal bipyramids that share corners with eight STm3Cr2 square pyramids, corners with three equivalent STm3Cr tetrahedra, edges with two STm3Cr2 square pyramids, and edges with four STm3Cr2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Tm3+ and two Cr2+ atoms to form distorted STm3Cr2 trigonal bipyramids that share corners with two equivalent STm3Cr2 square pyramids, corners with three equivalent STm3Cr tetrahedra, corners with two equivalent STm3Cr2 trigonal bipyramids, edges with five STm3Cr2 square pyramids, and edges with three STm4Cr trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Tm3+ and one Cr2+ atom to form distorted STm3Cr tetrahedra that share corners with four STm3Cr2 square pyramids, corners with eight STm4Cr trigonal bipyramids, edges with three STm3Cr2 square pyramids, and an edgeedge with one STm3Cr2 trigonal bipyramid. In the sixth S2- site, S2- is bonded to three Tm3+ and two Cr2+ atoms to form distorted STm3Cr2 square pyramids that share a cornercorner with one STm3Cr tetrahedra, corners with eight STm4Cr trigonal bipyramids, edges with four STm3Cr2 square pyramids, an edgeedge with one STm3Cr tetrahedra, and edges with two STm3Cr2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to three Tm3+ and two Cr2+ atoms to form distorted STm3Cr2 trigonal bipyramids that share corners with six STm3Cr2 square pyramids, corners with two equivalent STm3Cr tetrahedra, corners with two equivalent STm3Cr2 trigonal bipyramids, edges with three STm3Cr2 square pyramids, an edgeedge with one STm3Cr tetrahedra, and edges with three STm4Cr trigonal bipyramids. In the eighth S2- site, S2- is bonded to four Tm3+ and one Cr2+ atom to form distorted STm4Cr square pyramids that share corners with two equivalent STm3Cr2 square pyramids, corners with two equivalent STm3Cr tetrahedra, corners with two equivalent STm4Cr trigonal bipyramids, edges with three STm3Cr2 square pyramids, an edgeedge with one STm3Cr tetrahedra, and edges with five STm4Cr trigonal bipyramids.
- 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:
- 1701555
- Report Number(s):
- mp-1196179
- Country of Publication:
- United States
- Language:
- English
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