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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(TmS2)2 by Materials Project

Ca(TmS2)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.22 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Tm–S bond distances ranging from 2.63–2.76 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Tm–S bond distances ranging from 2.64–2.77 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two Tm3+ atoms to form distorted SCa2Tm2 tetrahedra that share corners with two equivalent SCaTm4 square pyramids, corners with two equivalent SCa2Tm2 tetrahedra, corners with ten SCa2Tm3 trigonal bipyramids, edges with two equivalent SCaTm4 square pyramids, and edges with two SCa2Tm3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form distorted SCa2Tm3 trigonal bipyramids that share corners with two equivalent SCaTm4 square pyramids, corners with five equivalent SCa2Tm2 tetrahedra, corners with two equivalent SCa2Tm3 trigonal bipyramids, edges with three equivalent SCaTm4 square pyramids, an edgeedge with one SCa2Tm2 tetrahedra, and edges with five SCa2Tm3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form distorted SCa2Tm3 trigonal bipyramids that share corners with six equivalent SCaTm4 square pyramids, corners with five equivalent SCa2Tm2 tetrahedra, corners with two equivalent SCa2Tm3 trigonal bipyramids, an edgeedge with one SCaTm4 square pyramid, an edgeedge with one SCa2Tm2 tetrahedra, and edges with five SCa2Tm3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Ca2+ and four Tm3+ atoms to form distorted SCaTm4 square pyramids that share corners with two equivalent SCa2Tm2 tetrahedra, corners with eight SCa2Tm3 trigonal bipyramids, edges with two equivalent SCaTm4 square pyramids, edges with two equivalent SCa2Tm2 tetrahedra, and edges with four SCa2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(TmS2)2 by Materials Project

Ca(TmS2)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 TmS6 octahedra, edges with five TmS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–67°. There are a spread of Ca–S bond distances ranging from 2.87–3.00 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six TmS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Tm–S bond distances ranging from 2.68–2.79 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four TmS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Tm–S bond distances ranging from 2.67–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Tm3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form SCa2Tm3 square pyramids that share corners with two equivalent SCa3Tm2 square pyramids, corners with two equivalent SCa2Tm3 trigonal bipyramids, edges with five SCa2Tm3 square pyramids, and edges with three equivalent SCa2Tm3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing SCa3Tm2 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms.

36 MATERIALS SCIENCE↗