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DOE OSTI2020

Materials Data on Yb(MgSb)2 by Materials Project

Yb(MgSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are three shorter (2.87 Å) and one longer (2.94 Å) Mg–Sb bond lengths. Yb2+ is bonded to six equivalent Sb3- atoms to form YbSb6 octahedra that share corners with twelve equivalent MgSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Yb–Sb bond lengths are 3.26 Å. Sb3- is bonded to four equivalent Mg2+ and three equivalent Yb2+ atoms to form a mixture of distorted edge and corner-sharing SbYb3Mg4 pentagonal bipyramids.

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Materials Data on Yb(FeO2)2 by Materials Project

YbFe2O4 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent FeO5 trigonal bipyramids and edges with six equivalent YbO6 octahedra. All Yb–O bond lengths are 2.32 Å. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 1.82–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Yb2+ and one Fe3+ atom to form distorted OYb3Fe tetrahedra that share corners with thirteen OFe4 tetrahedra and edges with three equivalent OYb3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Yb2+ and one Fe3+ atom to form distorted OYb3Fe tetrahedra that share corners with thirteen OFe4 tetrahedra and edges with three equivalent OYb3Fe tetrahedra. The O–Fe bond length is 1.82 Å. In the fourth O2- site, O2- is bonded to three equivalent Yb2+ and one Fe3+ atom to form distorted OYb3Fe tetrahedra that share corners with thirteen OFe4 tetrahedra and edges with three equivalent OYb3Fe tetrahedra. All O–Yb bond lengths are 2.32 Å. The O–Fe bond length is 1.82 Å.

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Materials Data on Yb(NdS2)2 by Materials Project

Yb(NdS2)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Yb2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.68 Å) and two longer (2.75 Å) Yb–S bond lengths. Nd3+ is bonded to five S2- atoms to form edge-sharing NdS5 square pyramids. There are a spread of Nd–S bond distances ranging from 2.71–2.95 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three equivalent Nd3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Yb2+ and two equivalent Nd3+ atoms.

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Materials Data on Yb(FeSi)2 by Materials Project

Yb(FeSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Yb–Si bond lengths are 3.10 Å. Fe3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.59 Å.

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Materials Data on Yb(SiRu)2 by Materials Project

Yb(RuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Yb–Si bond lengths are 3.25 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.38 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Yb3+ and four equivalent Ru+2.50+ atoms.

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Materials Data on Yb(CoSi)2 by Materials Project

Yb(CoSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Yb–Si bond lengths are 3.03 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.57 Å.

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Materials Data on Yb(IO3)3 by Materials Project

Yb(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.47 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.65 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.81 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent I5+ atoms. There are one shorter (1.89 Å) and one longer (2.35 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.82 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded to six O2- atoms to form distorted edge-sharing IO6 octahedra. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

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Materials Data on Yb(SiOs)2 by Materials Project

Yb(OsSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb3+ is bonded to eight equivalent Os+1.50- atoms to form distorted edge-sharing YbOs8 hexagonal bipyramids. All Yb–Os bond lengths are 3.19 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Yb3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.40 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.52 Å.

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Materials Data on Yb(PRu)2 by Materials Project

Yb(RuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Yb–P bond lengths are 3.14 Å. Ru2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.34 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Ru2+, and one P3- atom. The P–P bond length is 2.50 Å.

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Materials Data on Yb(CrSi)2 by Materials Project

Yb(CrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Yb–Si bond lengths are 2.98 Å. Cr3+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Cr3+, and one Si4- atom. The Si–Si bond length is 2.48 Å.

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Materials Data on Yb(ReO4)3 by Materials Project

Yb(ReO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.41 Å) and three longer (2.54 Å) Yb–O bond lengths. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one Re7+ atom.

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Materials Data on Yb(HO)3 by Materials Project

Yb(OH)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.45–2.47 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Yb3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Yb3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Yb3+ and one H1+ atom.

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Materials Data on Yb(HO)3 by Materials Project

Yb(OH)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.57 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Yb3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Yb3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Yb3+ and one H1+ atom.

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Materials Data on Yb(NdS2)2 by Materials Project

Yb(NdS2)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 NdS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.86 Å) and four longer (3.07 Å) Yb–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.88–3.08 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SYb2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

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Materials Data on Yb(YS2)2 by Materials Project

Yb(YS2)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 YS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent YS8 hexagonal bipyramids. There are four shorter (2.80 Å) and four longer (3.02 Å) Yb–S bond lengths. Y3+ is bonded to eight equivalent S2- atoms to form distorted YS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent YS8 hexagonal bipyramids, edges with four equivalent YS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent YS8 hexagonal bipyramids. There are a spread of Y–S bond distances ranging from 2.75–3.01 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Yb2+ and four equivalent Y3+ atoms.

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Materials Data on Yb(HoS2)2 by Materials Project

Yb(HoS2)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 HoS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent HoS8 hexagonal bipyramids. There are four shorter (2.80 Å) and four longer (3.00 Å) Yb–S bond lengths. Ho3+ is bonded to eight equivalent S2- atoms to form distorted HoS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent HoS8 hexagonal bipyramids, edges with four equivalent HoS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent HoS8 hexagonal bipyramids. There are a spread of Ho–S bond distances ranging from 2.74–2.98 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Ho3+ atoms to form a mixture of distorted corner, edge, and face-sharing SYb2Ho4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

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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↗
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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°.

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