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Materials Data on Yb3Mg by Materials Project

MgYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Yb atoms to form MgYb12 cuboctahedra that share corners with four equivalent MgYb12 cuboctahedra, corners with eight equivalent YbYb8Mg4 cuboctahedra, edges with eight equivalent MgYb12 cuboctahedra, edges with sixteen equivalent YbYb8Mg4 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with fourteen YbYb8Mg4 cuboctahedra. There are four shorter (3.68 Å) and eight longer (3.69 Å) Mg–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Mg and eight equivalent Yb atoms to form YbYb8Mg4 cuboctahedra that share corners with four equivalent YbYb8Mg4 cuboctahedra, corners with eight equivalent MgYb12 cuboctahedra, edges with twenty-four YbYb8Mg4 cuboctahedra, faces with six equivalent MgYb12 cuboctahedra, and faces with twelve YbYb8Mg4 cuboctahedra. All Yb–Yb bond lengths are 3.69 Å. In the second Yb site, Yb is bonded to four equivalent Mg and eight Yb atoms to form YbYb8Mg4 cuboctahedra that share corners with twelve equivalent YbYb8Mg4 cuboctahedra, edges with eight equivalent MgYb12 cuboctahedra, edges with sixteen YbYb8Mg4 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with fourteen YbYb8Mg4 cuboctahedra. All Yb–Yb bond lengths are 3.68 Å.

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Materials Data on Yb6Nb4Al43 by Materials Project

Yb6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Nb, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Nb bond length is 3.56 Å. There are a spread of Yb–Al bond distances ranging from 3.11–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form corner-sharing NbAl12 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Yb and ten Al atoms to form distorted NbYb2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra and faces with four equivalent AlYb3Al9 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.62–2.77 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.09 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.11 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.08 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Nb, and seven Al atoms. There are two shorter (2.86 Å) and one longer (2.90 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nb and ten Al atoms. Both Al–Al bond lengths are 2.87 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form AlYb3Al9 cuboctahedra that share corners with three equivalent AlYb3Al9 cuboctahedra, faces with two equivalent AlYb3Al9 cuboctahedra, and faces with three equivalent NbYb2Al10 cuboctahedra.

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Materials Data on Yb3Ga8Rh3 by Materials Project

Yb3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Rh and twelve Ga atoms. All Yb–Rh bond lengths are 3.48 Å. There are four shorter (3.22 Å) and eight longer (3.28 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. All Yb–Rh bond lengths are 3.06 Å. There are four shorter (3.03 Å) and four longer (3.21 Å) Yb–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.55 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Yb and six Ga atoms. There are two shorter (2.54 Å) and four longer (2.62 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Yb, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Yb, one Rh, and three equivalent Ga atoms.

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Materials Data on Yb6Mn4Al43 by Materials Project

Yb6Mn4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Mn, and fifteen Al atoms. The Yb–Yb bond length is 3.38 Å. The Yb–Mn bond length is 3.50 Å. There are a spread of Yb–Al bond distances ranging from 3.06–3.45 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Al atoms to form MnAl12 cuboctahedra that share edges with six equivalent AlMn2Al10 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.78 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.56–2.67 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.95 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.11 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Mn, and seven Al atoms. There are one shorter (2.77 Å) and two longer (2.81 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Mn and ten Al atoms to form distorted AlMn2Al10 cuboctahedra that share corners with four equivalent AlYb3Al9 cuboctahedra, edges with two equivalent MnAl12 cuboctahedra, and faces with two equivalent AlMn2Al10 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form AlYb3Al9 cuboctahedra that share corners with six AlMn2Al10 cuboctahedra and faces with two equivalent AlYb3Al9 cuboctahedra.

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Materials Data on Yb5(Si5Ir2)2 by Materials Project

Yb5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb+2.40+ sites. In the first Yb+2.40+ site, Yb+2.40+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Yb–Si bond distances ranging from 3.18–3.31 Å. In the second Yb+2.40+ site, Yb+2.40+ is bonded to eight Si+2.40- atoms to form distorted YbSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent YbSi12 cuboctahedra, faces with two equivalent YbSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Yb–Si bond distances ranging from 2.87–3.08 Å. In the third Yb+2.40+ site, Yb+2.40+ is bonded to twelve Si+2.40- atoms to form YbSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent YbSi8 hexagonal bipyramids, faces with two equivalent YbSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.88 Å) and four longer (3.23 Å) Yb–Si bond lengths. Ir3+ is bonded to five Si+2.40- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent YbSi12 cuboctahedra, corners with two equivalent YbSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one YbSi12 cuboctahedra, and faces with two equivalent YbSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.37–2.49 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Yb+2.40+, two equivalent Ir3+, and one Si+2.40- atom. The Si–Si bond length is 2.38 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Yb+2.40+, two equivalent Ir3+, and one Si+2.40- atom. The Si–Si bond length is 2.49 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four Yb+2.40+, two equivalent Ir3+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.70 Å.

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Materials Data on Yb6Ta4Al43 by Materials Project

Yb6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Ta, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Ta bond length is 3.55 Å. There are a spread of Yb–Al bond distances ranging from 3.10–3.50 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.64–2.77 Å. In the second Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.91 Å) Ta–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.10 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.09 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Ta, and seven Al atoms. The Al–Al bond length is 2.90 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ta and ten Al atoms. There are two shorter (2.89 Å) and four longer (2.97 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to one Yb, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–3.08 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ta, and nine Al atoms. Both Al–Al bond lengths are 3.06 Å.

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Materials Data on Yb4MgCu by Materials Project

MgYb4Cu crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Yb atoms to form a mixture of corner and face-sharing MgYb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Yb bond distances ranging from 3.48–3.67 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Cu atoms. All Yb–Cu bond lengths are 2.95 Å. In the second Yb site, Yb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Cu atoms. Both Yb–Cu bond lengths are 2.95 Å. In the third Yb site, Yb is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Cu atoms. Both Yb–Cu bond lengths are 3.62 Å. Cu is bonded in a 6-coordinate geometry to nine Yb atoms.

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Materials Data on Yb6Ti4Al43 by Materials Project

Yb6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Ti, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Ti bond length is 3.56 Å. There are a spread of Yb–Al bond distances ranging from 3.12–3.53 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.62–2.74 Å. In the second Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.86 Å) Ti–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Ti, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.89 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. There are six shorter (2.85 Å) and four longer (2.94 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.00 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.13 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ti, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra.

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Materials Data on Yb3Ga8Ir3 by Materials Project

Yb3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Ir and twelve Ga atoms. All Yb–Ir bond lengths are 3.44 Å. There are four shorter (3.20 Å) and eight longer (3.28 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (3.05 Å) and two longer (3.07 Å) Yb–Ir bond lengths. There are four shorter (3.02 Å) and four longer (3.19 Å) Yb–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.56 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four Yb and six Ga atoms. There are two shorter (2.54 Å) and four longer (2.62 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Yb, three Ir, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Yb, one Ir, and three equivalent Ga atoms.

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Materials Data on Yb5Mg by Materials Project

MgYb5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Yb atoms to form MgYb12 cuboctahedra that share corners with eighteen equivalent YbYb9Mg3 cuboctahedra, edges with six equivalent MgYb12 cuboctahedra, edges with twelve equivalent YbYb10Mg2 cuboctahedra, faces with two equivalent MgYb12 cuboctahedra, and faces with eighteen YbYb9Mg3 cuboctahedra. There are six shorter (3.71 Å) and six longer (3.73 Å) Mg–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to three equivalent Mg and nine Yb atoms to form YbYb9Mg3 cuboctahedra that share corners with nine equivalent MgYb12 cuboctahedra, corners with nine equivalent YbYb9Mg3 cuboctahedra, edges with eighteen YbYb9Mg3 cuboctahedra, faces with three equivalent MgYb12 cuboctahedra, and faces with seventeen YbYb9Mg3 cuboctahedra. There are three shorter (3.73 Å) and six longer (3.76 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen equivalent YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb9Mg3 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb9Mg3 cuboctahedra. There are two shorter (3.62 Å) and four longer (3.79 Å) Yb–Yb bond lengths.

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Materials Data on Yb2Ge2Ir by Materials Project

Yb2IrGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to two equivalent Ir and six Ge atoms. Both Yb–Ir bond lengths are 3.29 Å. There are a spread of Yb–Ge bond distances ranging from 2.95–3.29 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to four equivalent Ir and seven Ge atoms. There are a spread of Yb–Ir bond distances ranging from 3.14–3.22 Å. There are a spread of Yb–Ge bond distances ranging from 2.99–3.47 Å. Ir is bonded in a 10-coordinate geometry to six Yb and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Yb, one Ir, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Yb, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.83 Å.

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Materials Data on Yb3Re by Materials Project

Yb3Re is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Yb and four equivalent Re atoms to form a mixture of distorted edge, corner, and face-sharing YbYb4Re4 tetrahedra. All Yb–Yb bond lengths are 3.14 Å. All Yb–Re bond lengths are 3.14 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent Re atoms. All Yb–Re bond lengths are 3.62 Å. Re is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.

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Materials Data on Yb3Mn by Materials Project

Yb3Mn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Yb and four equivalent Mn atoms to form a mixture of distorted edge, corner, and face-sharing YbYb4Mn4 tetrahedra. All Yb–Yb bond lengths are 3.39 Å. All Yb–Mn bond lengths are 3.39 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent Mn atoms. All Yb–Mn bond lengths are 3.91 Å. Mn is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.

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Materials Data on Yb2Sn by Materials Project

Yb2Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to eight Yb and six equivalent Sn atoms. There are two shorter (3.53 Å) and six longer (3.57 Å) Yb–Yb bond lengths. All Yb–Sn bond lengths are 3.57 Å. In the second Yb site, Yb is bonded to six equivalent Yb and five equivalent Sn atoms to form a mixture of distorted face and corner-sharing YbYb6Sn5 trigonal bipyramids. There are three shorter (3.10 Å) and two longer (3.53 Å) Yb–Sn bond lengths. Sn is bonded in a 11-coordinate geometry to eleven Yb atoms.

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Materials Data on Yb2In13Pd6 by Materials Project

Yb2Pd6In13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.31 Å) and two longer (3.35 Å) Yb–Pd bond lengths. There are a spread of Yb–In bond distances ranging from 3.26–3.52 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.71–3.05 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Yb and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.87 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Yb and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.76–2.85 Å. There are seven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to three equivalent Yb, four Pd, and five In atoms. There are four shorter (3.24 Å) and one longer (3.29 Å) In–In bond lengths. In the second In site, In is bonded in a 4-coordinate geometry to one Yb, four Pd, and one In atom. In the third In site, In is bonded in a 5-coordinate geometry to one Yb and five Pd atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Yb and three Pd atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Yb and three Pd atoms. In the sixth In site, In is bonded in a distorted trigonal non-coplanar geometry to one Yb, three Pd, and two equivalent In atoms. In the seventh In site, In is bonded in a distorted linear geometry to two equivalent Yb and two equivalent Pd atoms.

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Materials Data on Yb3Ti3O14 by Materials Project

Yb3Ti3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.36 Å. In the second Yb site, Yb is bonded to eight O atoms to form YbO8 hexagonal bipyramids that share edges with six TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.65 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There is four shorter (1.96 Å) and two longer (1.99 Å) Ti–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to two Yb and two Ti atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 trigonal pyramids. In the second O site, O is bonded in a distorted L-shaped geometry to one Yb and one Ti atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Yb and one Ti atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and two equivalent Ti atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Yb atoms.

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Materials Data on Yb2AlGe3 by Materials Project

Yb2AlGe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to three equivalent Al and seven Ge atoms. There are one shorter (3.31 Å) and two longer (3.34 Å) Yb–Al bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.04–3.21 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.04–3.23 Å. Al is bonded to three equivalent Yb and four Ge atoms to form distorted AlYb3Ge4 tetrahedra that share corners with seven equivalent GeYb4Al3 pentagonal bipyramids, an edgeedge with one GeYb4Al3 pentagonal bipyramid, edges with two equivalent AlYb3Ge4 tetrahedra, and faces with two equivalent AlYb3Ge4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.58–2.63 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four Yb and three equivalent Al atoms to form distorted GeYb4Al3 pentagonal bipyramids that share corners with seven equivalent AlYb3Ge4 tetrahedra, edges with six equivalent GeYb4Al3 pentagonal bipyramids, and an edgeedge with one AlYb3Ge4 tetrahedra. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, one Al, and two equivalent Ge atoms.

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Materials Data on Yb3Ni13B2 by Materials Project

Yb3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Yb–Ni bond lengths are 2.83 Å. All Yb–B bond lengths are 2.83 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Yb–Ni bond distances ranging from 2.83–3.23 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to four Yb, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.45 Å. Both Ni–B bond lengths are 2.00 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Yb and six Ni atoms. All Ni–Ni bond lengths are 2.41 Å. In the third Ni site, Ni is bonded to four equivalent Yb and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiYb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. B is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ni atoms.

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