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DOE OSTI2020

Materials Data on Yb(PrS2)2 by Materials Project

Yb(PrS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (2.86 Å) and four longer (3.08 Å) Yb–S bond lengths. Pr3+ is bonded to eight equivalent S2- atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.88–3.11 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SYb2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(SmS2)2 by Materials Project

Yb(SmS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent SmS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.84 Å) and four longer (3.03 Å) Yb–S bond lengths. Sm3+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.83–3.03 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Sm3+ atoms to form a mixture of distorted edge, face, and corner-sharing SYb2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2YbS4 by Materials Project

YbLa2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.12 Å) Yb–S bond lengths. La3+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.89–3.17 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Yb2+ and four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(GdS2)2 by Materials Project

Yb(GdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent GdS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent GdS8 hexagonal bipyramids. There are four shorter (2.81 Å) and four longer (3.03 Å) Yb–S bond lengths. Gd3+ is bonded to eight equivalent S2- atoms to form distorted GdS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent GdS8 hexagonal bipyramids, edges with four equivalent GdS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent GdS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.80–3.02 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Gd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SYb2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(SbTe2)2 by Materials Project

YbSb2Te4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.15 Å) and four longer (3.57 Å) Yb–Te bond lengths. Sb3+ is bonded to six equivalent Te2- atoms to form edge-sharing SbTe6 octahedra. There are a spread of Sb–Te bond distances ranging from 2.99–3.34 Å. Te2- is bonded in a 1-coordinate geometry to two equivalent Yb2+ and three equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(DyS2)2 by Materials Project

Yb(DyS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent DyS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent DyS8 hexagonal bipyramids. There are four shorter (2.81 Å) and four longer (3.02 Å) Yb–S bond lengths. Dy3+ is bonded to eight equivalent S2- atoms to form distorted DyS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent DyS8 hexagonal bipyramids, edges with four equivalent DyS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent DyS8 hexagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.76–2.99 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Dy3+ atoms to form a mixture of distorted face, edge, and corner-sharing SYb2Dy4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(CeS2)2 by Materials Project

Yb(CeS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.06 Å) Yb–S bond lengths. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.06 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Ce3+ atoms to form a mixture of distorted face, edge, and corner-sharing SYb2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(BiTe2)2 by Materials Project

YbBi2Te4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.15 Å) and four longer (3.65 Å) Yb–Te bond lengths. Bi3+ is bonded to six equivalent Te2- atoms to form edge-sharing BiTe6 octahedra. There are a spread of Bi–Te bond distances ranging from 3.12–3.29 Å. Te2- is bonded in a 1-coordinate geometry to two equivalent Yb2+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbYbF3 by Materials Project

RbYbF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent YbF6 octahedra. All Rb–F bond lengths are 3.15 Å. Yb2+ is bonded to six equivalent F1- atoms to form YbF6 octahedra that share corners with six equivalent YbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–F bond lengths are 2.22 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbTiO3 by Materials Project

YbTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with nine equivalent TiO6 octahedra, edges with three equivalent YbO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are three shorter (2.28 Å) and three longer (2.37 Å) Yb–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent YbO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one YbO6 pentagonal pyramid. There are three shorter (1.89 Å) and three longer (2.13 Å) Ti–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Yb2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbScO2 by Materials Project

YbScO2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with six equivalent ScO6 octahedra, edges with six equivalent ScO6 octahedra, and edges with six equivalent YbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 5°. All Yb–O bond lengths are 2.36 Å. Sc2+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent YbO6 pentagonal pyramids, edges with six equivalent ScO6 octahedra, and edges with six equivalent YbO6 pentagonal pyramids. All Sc–O bond lengths are 2.23 Å. O2- is bonded to three equivalent Yb2+ and three equivalent Sc2+ atoms to form a mixture of face, edge, and corner-sharing OYb3Sc3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsYbF3 by Materials Project

CsYbF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent YbF6 octahedra. All Cs–F bond lengths are 3.19 Å. Yb2+ is bonded to six equivalent F1- atoms to form YbF6 octahedra that share corners with six equivalent YbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–F bond lengths are 2.25 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMgSi by Materials Project

MgYbSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with eight equivalent MgSi4 tetrahedra, corners with eight equivalent YbSi5 trigonal bipyramids, edges with two equivalent MgSi4 tetrahedra, and edges with six equivalent YbSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.73–2.82 Å. Yb2+ is bonded to five equivalent Si4- atoms to form distorted YbSi5 trigonal bipyramids that share corners with eight equivalent MgSi4 tetrahedra, corners with eight equivalent YbSi5 trigonal bipyramids, edges with six equivalent MgSi4 tetrahedra, and edges with six equivalent YbSi5 trigonal bipyramids. There are a spread of Yb–Si bond distances ranging from 3.08–3.19 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Mg2+ and five equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSiPt2 by Materials Project

YbPt2Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 3-coordinate geometry to three equivalent Si4- atoms. There are one shorter (2.95 Å) and two longer (2.97 Å) Yb–Si bond lengths. Pt1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are a spread of Pt–Si bond distances ranging from 2.47–2.57 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Yb2+ and six equivalent Pt1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3N2 by Materials Project

Yb3N2 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Yb2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing YbN4 trigonal pyramids. There are two shorter (2.39 Å) and two longer (2.49 Å) Yb–N bond lengths. N3- is bonded to six equivalent Yb2+ atoms to form a mixture of distorted face, edge, and corner-sharing NYb6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbN2 by Materials Project

YbN2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Yb2+ is bonded in a 6-coordinate geometry to ten equivalent N1- atoms. There are a spread of Yb–N bond distances ranging from 2.29–2.97 Å. N1- is bonded in a 4-coordinate geometry to five equivalent Yb2+ and one N1- atom. The N–N bond length is 1.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbTiO3 by Materials Project

YbTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb2+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Yb–O bond lengths are 2.72 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCl2 by Materials Project

YbCl2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing YbCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Yb–Cl bond lengths are 2.74 Å. Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗