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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb(YbS2)3 by Materials Project

YbRb(YbS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two ytterbium molecules; and one Rb(YbS2)2 sheet oriented in the (0, 0, 1) direction. In the Rb(YbS2)2 sheet, Rb1+ is bonded in a square co-planar geometry to four equivalent S+1.33- atoms. All Rb–S bond lengths are 3.29 Å. Yb+2.33+ is bonded in a linear geometry to two equivalent S+1.33- atoms. Both Yb–S bond lengths are 2.62 Å. S+1.33- is bonded in a 3-coordinate geometry to one Rb1+, one Yb+2.33+, and one S+1.33- atom. The S–S bond length is 2.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbS2 by Materials Project

YbS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Yb–S bond lengths are 3.25 Å. S+1.50- is bonded to six equivalent Yb3+ and six equivalent S+1.50- atoms to form a mixture of edge, face, and corner-sharing SYb6S6 cuboctahedra. All S–S bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbS2 by Materials Project

YbS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Yb3+ is bonded to eight equivalent S+1.50- atoms to form a mixture of corner and edge-sharing YbS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.85–2.93 Å. S+1.50- is bonded in a 5-coordinate geometry to four equivalent Yb3+ and one S+1.50- atom. The S–S bond length is 2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(YbS2)2 by Materials Project

Sr(YbS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (3.00 Å) and four longer (3.20 Å) Sr–S bond lengths. Yb3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted face, edge, and corner-sharing YbS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.82–2.98 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(YbS2)2 by Materials Project

Sr(YbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.96–3.20 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent YbS5 square pyramids and edges with four equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.70–3.01 Å. In the second Yb3+ site, Yb3+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share corners with four equivalent YbS6 octahedra and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Yb–S bond distances ranging from 2.63–3.04 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted edge-sharing SSr2Yb3 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Yb3+, and one S2- atom. The S–S bond length is 2.14 Å. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Yb3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three equivalent Yb3+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(YbS2)3 by Materials Project

La(YbS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS5 square pyramids, and edges with four equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–75°. There are a spread of Yb–S bond distances ranging from 2.69–2.93 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 pentagonal pyramids, corners with three equivalent YbS5 square pyramids, and edges with four equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–3.13 Å. In the third Yb3+ site, Yb3+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS6 pentagonal pyramids, and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Yb–S bond distances ranging from 2.60–2.96 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 tetrahedra that share corners with five SYb4 tetrahedra, corners with four equivalent SLa3Yb2 trigonal bipyramids, corners with three equivalent SYb4 trigonal pyramids, edges with two equivalent SYb4 tetrahedra, and an edgeedge with one SLa3Yb2 trigonal bipyramid. In the second S2- site, S2- is bonded to three Yb3+ and one La3+ atom to form distorted SLaYb3 tetrahedra that share corners with five SYb4 tetrahedra, a cornercorner with one SLa3Yb2 trigonal bipyramid, corners with two equivalent SYb4 trigonal pyramids, and edges with two equivalent SLa3Yb2 trigonal bipyramids. In the third S2- site, S2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing SYb4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent La3+, and one S2- atom. The S–S bond length is 2.11 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent La3+, and one S2- atom. In the sixth S2- site, S2- is bonded to two equivalent Yb3+ and three equivalent La3+ atoms to form distorted SLa3Yb2 trigonal bipyramids that share corners with five SYb4 tetrahedra, edges with three SYb4 tetrahedra, and edges with four equivalent SLa3Yb2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(YbS2)2 by Materials Project

Ba(YbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.36 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent YbS5 square pyramids and edges with four equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.99 Å. In the second Yb3+ site, Yb3+ is bonded to five S2- atoms to form YbS5 square pyramids that share corners with four equivalent YbS6 octahedra and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Yb–S bond distances ranging from 2.64–2.97 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Yb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and one S2- atom. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded to two equivalent Ba2+ and three Yb3+ atoms to form distorted corner-sharing SBa2Yb3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Yb3+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbS2 by Materials Project

YbS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.05 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.66 Å. In the second S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to five equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(YbS2)2 by Materials Project

CaYb2S4 is Magnesium tetraboride-derived structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.83 Å) and four longer (3.19 Å) Ca–S bond lengths. Yb3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted face, edge, and corner-sharing YbS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.84–2.95 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗