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DOE OSTI2020

Materials Data on Tb10YbSe16 by Materials Project

YbTb10Se16 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Yb2+ is bonded to eight Se2- atoms to form distorted YbSe8 hexagonal bipyramids that share corners with four equivalent TbSe8 hexagonal bipyramids and faces with four equivalent TbSe8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.15 Å) Yb–Se bond lengths. There are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to eight Se2- atoms to form distorted TbSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with two equivalent TbSe8 hexagonal bipyramids, edges with two equivalent TbSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with two equivalent TbSe8 hexagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.88–3.18 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.16 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.23 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing SeTb5 square pyramids. In the second Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeTb5 square pyramids. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to one Yb2+ and five Tb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Yb2+ and five Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(ErSe2)2 by Materials Project

Yb(ErSe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.93 Å) and four longer (2.97 Å) Yb–Se bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.81 Å) and four longer (2.88 Å) Er–Se bond lengths. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share edges with four equivalent YbSe6 octahedra and edges with six ErSe6 octahedra. There are four shorter (2.84 Å) and two longer (2.86 Å) Er–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Er3+ atoms to form a mixture of edge and corner-sharing SeYb2Er3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(GaS2)2 by Materials Project

Yb(GaS2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.97 Å) and four longer (3.03 Å) Yb–S bond lengths. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two equivalent Yb2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SYb2Ga2 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on KYbBr3 by Materials Project

KYbBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.30–3.87 Å. Yb2+ is bonded to six Br1- atoms to form corner-sharing YbBr6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.89 Å) and four longer (2.90 Å) Yb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Yb2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent K1+ and two equivalent Yb2+ atoms to form distorted corner-sharing BrK2Yb2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Yb(InS2)2 by Materials Project

Yb(InS2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.99 Å) and four longer (3.11 Å) Yb–S bond lengths. In3+ is bonded to four S2- atoms to form edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.47–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to two equivalent Yb2+ and two equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing SYb2In2 trigonal pyramids.

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Materials Data on YbNi5P3 by Materials Project

YbNi5P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Yb–P bond distances ranging from 3.01–3.24 Å. There are three inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.14–2.39 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.29 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four equivalent P3- atoms. All Ni–P bond lengths are 2.29 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Yb2+ and six Ni+1.40+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.40+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsYbI3 by Materials Project

CsYbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.90–4.21 Å. Yb2+ is bonded to six I1- atoms to form corner-sharing YbI6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are two shorter (3.13 Å) and four longer (3.14 Å) Yb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Yb2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2YbCdSb2 by Materials Project

Na2YbCdSb2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are three shorter (3.31 Å) and two longer (3.65 Å) Na–Sb bond lengths. In the second Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with six equivalent YbSb5 square pyramids, corners with four equivalent NaSb4 tetrahedra, corners with four equivalent CdSb4 tetrahedra, edges with two equivalent YbSb5 square pyramids, and edges with two equivalent CdSb4 tetrahedra. There are a spread of Na–Sb bond distances ranging from 3.10–3.16 Å. Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with four equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, corners with six equivalent NaSb4 tetrahedra, edges with four equivalent YbSb5 square pyramids, edges with two equivalent NaSb4 tetrahedra, and edges with four equivalent CdSb4 tetrahedra. There are a spread of Yb–Sb bond distances ranging from 3.19–3.32 Å. Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with two equivalent YbSb5 square pyramids, corners with four equivalent NaSb4 tetrahedra, corners with four equivalent CdSb4 tetrahedra, edges with four equivalent YbSb5 square pyramids, and edges with two equivalent NaSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.89–3.02 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three Na1+, four equivalent Yb2+, and two equivalent Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Na1+, one Yb2+, and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(YSe2)2 by Materials Project

Yb(YSe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.94 Å) and four longer (2.98 Å) Yb–Se bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.84 Å) and four longer (2.91 Å) Y–Se bond lengths. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share edges with four equivalent YbSe6 octahedra and edges with six YSe6 octahedra. There are four shorter (2.87 Å) and two longer (2.89 Å) Y–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Y3+ atoms to form a mixture of corner and edge-sharing SeYb2Y3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbTe4Pb3 by Materials Project

YbPb3Te4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb2+ is bonded to six Te2- atoms to form YbTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with two equivalent YbTe6 octahedra, and edges with ten PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Yb–Te bond lengths are 3.21 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with three equivalent YbTe6 octahedra, corners with three equivalent PbTe6 octahedra, edges with three equivalent YbTe6 octahedra, and edges with nine PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–Te bond distances ranging from 3.26–3.32 Å. In the second Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with four equivalent YbTe6 octahedra, and edges with eight PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. All Pb–Te bond lengths are 3.27 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Yb2+ and four Pb2+ atoms to form a mixture of edge and corner-sharing TeYb2Pb4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to one Yb2+ and five Pb2+ atoms to form a mixture of edge and corner-sharing TeYbPb5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(GaSe2)2 by Materials Project

Yb(GaSe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.13 Å) and four longer (3.18 Å) Yb–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Yb2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeYb2Ga2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbFeC6(N3O2)2 by Materials Project

YbFe(CN)6(O2)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four 1,2,3,4-tetraoxacyclobutane molecules and one YbFe(CN)6 framework. In the YbFe(CN)6 framework, Yb2+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are four shorter (2.41 Å) and two longer (2.49 Å) Yb–N bond lengths. Fe2+ is bonded in an octahedral geometry to six C+3.67+ atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–C bond length. There are two inequivalent C+3.67+ sites. In the first C+3.67+ site, C+3.67+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.67+ site, C+3.67+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Yb2+ and one C+3.67+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Yb2+ and one C+3.67+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on YbHCl by Materials Project

YbHCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Yb2+ is bonded in a 9-coordinate geometry to four equivalent H1- and five equivalent Cl1- atoms. All Yb–H bond lengths are 2.30 Å. There are four shorter (2.87 Å) and one longer (3.07 Å) Yb–Cl bond lengths. H1- is bonded to four equivalent Yb2+ atoms to form a mixture of edge and corner-sharing HYb4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYbFe4O7 by Materials Project

BaYbFe4O7 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (3.22 Å) Ba–O bond lengths. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. There are two shorter (2.30 Å) and four longer (2.32 Å) Yb–O bond lengths. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Br2O by Materials Project

Yb2OBr2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Yb2OBr2 cluster. Yb2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Yb–O bond length is 2.06 Å. The Yb–Br bond length is 2.66 Å. O2- is bonded in a linear geometry to two equivalent Yb2+ atoms. Br1- is bonded in a single-bond geometry to one Yb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYbAlF6 by Materials Project

LiYbAlF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent YbF6 octahedra and edges with three equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Li–F bond lengths are 2.03 Å. Yb2+ is bonded to six equivalent F1- atoms to form YbF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. All Yb–F bond lengths are 2.26 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent YbF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Al–F bond lengths are 1.83 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Yb2+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(ZnAs)2 by Materials Project

YbZn2As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent As3- atoms to form YbAs6 octahedra that share corners with twelve equivalent ZnAs4 tetrahedra, edges with six equivalent YbAs6 octahedra, and edges with six equivalent ZnAs4 tetrahedra. All Yb–As bond lengths are 3.00 Å. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent YbAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent YbAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are three shorter (2.54 Å) and one longer (2.64 Å) Zn–As bond lengths. As3- is bonded to three equivalent Yb2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing AsYb3Zn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(AlSi)2 by Materials Project

YbAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Si4- atoms to form YbSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent YbSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Yb–Si bond lengths are 3.02 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent YbSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent YbSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.51 Å) and one longer (2.61 Å) Al–Si bond lengths. Si4- is bonded to three equivalent Yb2+ and four equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SiYb3Al4 pentagonal bipyramids.

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