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DOE OSTI2020

Materials Data on Yb(SiAu)2 by Materials Project

YbAu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight equivalent Au1- atoms. All Yb–Au bond lengths are 3.32 Å. Au1- is bonded in a 4-coordinate geometry to four equivalent Yb2+ and four equivalent Si atoms. All Au–Si bond lengths are 2.57 Å. Si is bonded in a 5-coordinate geometry to four equivalent Au1- and one Si atom. The Si–Si bond length is 2.30 Å.

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Materials Data on Yb(Mo3S4)2 by Materials Project

YbMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.73 Å) and six longer (3.07 Å) Yb–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Yb3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four equivalent Mo+2.17+ atoms.

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Materials Data on Yb(SiPd)2 by Materials Project

YbPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent Si4- atoms to form YbSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent YbSi8 hexagonal bipyramids. All Yb–Si bond lengths are 3.21 Å. Pd3+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent YbSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.47 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Pd3+, and one Si4- atom. The Si–Si bond length is 2.36 Å.

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Materials Data on Yb(MnSb)2 by Materials Project

YbMn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Sb3- atoms to form YbSb6 octahedra that share corners with twelve equivalent MnSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, and edges with six equivalent MnSb4 tetrahedra. All Yb–Sb bond lengths are 3.21 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with six equivalent MnSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with three equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.74 Å) and one longer (2.77 Å) Mn–Sb bond lengths. Sb3- is bonded to three equivalent Yb2+ and four equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing SbYb3Mn4 pentagonal bipyramids.

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Materials Data on Yb(SiPt)2 by Materials Project

YbPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent Si4- atoms to form YbSi8 hexagonal bipyramids that share corners with sixteen equivalent PtSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, edges with eight equivalent PtSi4 tetrahedra, and faces with four equivalent YbSi8 hexagonal bipyramids. All Yb–Si bond lengths are 3.22 Å. Pt3+ is bonded to four equivalent Si4- atoms to form PtSi4 tetrahedra that share corners with eight equivalent YbSi8 hexagonal bipyramids, corners with four equivalent PtSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, and edges with four equivalent PtSi4 tetrahedra. All Pt–Si bond lengths are 2.46 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Pt3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

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Materials Data on Yb(NiP)2 by Materials Project

YbNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent P3- atoms to form YbP8 hexagonal bipyramids that share corners with sixteen equivalent NiP4 tetrahedra, edges with four equivalent YbP8 hexagonal bipyramids, edges with eight equivalent NiP4 tetrahedra, and faces with four equivalent YbP8 hexagonal bipyramids. All Yb–P bond lengths are 2.97 Å. Ni2+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with eight equivalent YbP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with four equivalent YbP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. All Ni–P bond lengths are 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.26 Å.

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Materials Data on Yb(SiNi)2 by Materials Project

YbNi2Si2 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 3.07 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.30 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.45 Å.

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Materials Data on Yb(CuSi)2 by Materials Project

YbCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb3+ is bonded to eight equivalent Si4- atoms to form YbSi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent YbSi8 hexagonal bipyramids. All Yb–Si bond lengths are 3.08 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent YbSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Cu–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.34 Å.

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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.

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Materials Data on Yb(Ga3Te5)2 by Materials Project

YbGa6Te10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Yb2+ is bonded to six Te2- atoms to form distorted YbTe6 octahedra that share corners with two equivalent YbTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Yb–Te bond distances ranging from 3.22–3.34 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one YbTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one YbTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.61–2.73 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one YbTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one YbTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–Te bond distances ranging from 2.64–2.69 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one YbTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one YbTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–Te bond distances ranging from 2.60–2.73 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one YbTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one YbTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the second Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Yb2+ and two Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Yb2+ and two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Yb2+ and two Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to one Yb2+ and two Ga3+ atoms.

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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.

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Materials Data on Yb(CdSb)2 by Materials Project

YbCd2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Sb3- atoms to form YbSb6 octahedra that share corners with twelve equivalent CdSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, and edges with six equivalent CdSb4 tetrahedra. All Yb–Sb bond lengths are 3.25 Å. Cd2+ is bonded to four equivalent Sb3- atoms to form CdSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with six equivalent CdSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with three equivalent CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are three shorter (2.91 Å) and one longer (3.03 Å) Cd–Sb bond lengths. Sb3- is bonded to three equivalent Yb2+ and four equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing SbYb3Cd4 pentagonal bipyramids.

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Materials Data on Yb(MnAs)2 by Materials Project

YbMn2As2 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 MnAs4 tetrahedra, edges with six equivalent YbAs6 octahedra, and edges with six equivalent MnAs4 tetrahedra. All Yb–As bond lengths are 2.96 Å. Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with six equivalent YbAs6 octahedra, corners with six equivalent MnAs4 tetrahedra, edges with three equivalent YbAs6 octahedra, and edges with three equivalent MnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are one shorter (2.41 Å) and three longer (2.44 Å) Mn–As bond lengths. As3- is bonded to three equivalent Yb2+ and four equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing AsYb3Mn4 pentagonal bipyramids.

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DOE OSTI2020

Materials Data on Yb(ZnSb)2 by Materials Project

YbZn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Sb3- atoms to form YbSb6 octahedra that share corners with twelve equivalent ZnSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, and edges with six equivalent ZnSb4 tetrahedra. All Yb–Sb bond lengths are 3.21 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with six equivalent ZnSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are three shorter (2.72 Å) and one longer (2.82 Å) Zn–Sb bond lengths. Sb3- is bonded to three equivalent Yb2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbYb3Zn4 pentagonal bipyramids.

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Materials Data on Yb(PPd)2 by Materials Project

YbPd2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent P3- atoms to form YbP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent YbP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent YbP8 hexagonal bipyramids. All Yb–P bond lengths are 3.12 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent YbP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent YbP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.47 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.16 Å.

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Materials Data on Yb(FeSb3)4 by Materials Project

YbFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent Sb+1.25- atoms to form YbSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Yb–Sb bond lengths are 3.41 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent YbSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.55 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Yb3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.98 Å) and one longer (3.05 Å) Sb–Sb bond lengths.

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Materials Data on Yb(AlC)3 by Materials Project

YbAl3C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent C4- atoms to form YbC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent YbC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Yb–C bond lengths are 2.63 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.98 Å. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent YbC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent YbC6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are one shorter (2.03 Å) and three longer (2.07 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 3-coordinate geometry to three equivalent Yb3+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.

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Materials Data on Yb(AlC)3 by Materials Project

YbAl3C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Yb3+ is bonded to six C4- atoms to form YbC6 octahedra that share corners with six AlC4 tetrahedra, edges with six equivalent YbC6 octahedra, and edges with six AlC4 tetrahedra. There are three shorter (2.61 Å) and three longer (2.65 Å) Yb–C bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent YbC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent YbC6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are one shorter (2.05 Å) and three longer (2.06 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent YbC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent YbC6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are one shorter (2.03 Å) and three longer (2.08 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to four C4- atoms. There are three shorter (1.98 Å) and one longer (2.54 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids. In the second C4- site, C4- is bonded in a 3-coordinate geometry to three equivalent Yb3+ and four Al3+ atoms. In the third C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Yb3+ and three equivalent Al3+ atoms.

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