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DOE OSTI2020

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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Materials Data on YbAl2Cu by Materials Project

YbCuAl2 crystallizes in the trigonal R-3m 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 six equivalent Cu and twelve equivalent Al atoms. All Yb–Cu bond lengths are 3.15 Å. All Yb–Al bond lengths are 3.41 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to three equivalent Cu and nine equivalent Al atoms. All Yb–Cu bond lengths are 3.20 Å. All Yb–Al bond lengths are 3.21 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Al atoms. There are three shorter (2.55 Å) and three longer (2.60 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded to six equivalent Yb and six equivalent Al atoms to form CuYb6Al6 cuboctahedra that share corners with twelve equivalent AlYb5Al4Cu3 cuboctahedra, edges with six equivalent CuYb6Al6 cuboctahedra, and faces with eighteen equivalent AlYb5Al4Cu3 cuboctahedra. All Cu–Al bond lengths are 2.74 Å. Al is bonded to five Yb, three Cu, and four equivalent Al atoms to form distorted AlYb5Al4Cu3 cuboctahedra that share corners with two equivalent CuYb6Al6 cuboctahedra, corners with fifteen equivalent AlYb5Al4Cu3 cuboctahedra, edges with eight equivalent AlYb5Al4Cu3 cuboctahedra, faces with three equivalent CuYb6Al6 cuboctahedra, and faces with eleven equivalent AlYb5Al4Cu3 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Al–Al bond lengths.

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Materials Data on Yb3Tc by Materials Project

Yb3Tc is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Yb and four equivalent Tc atoms. All Yb–Yb bond lengths are 3.21 Å. All Yb–Tc bond lengths are 3.21 Å. In the second Yb site, Yb is bonded to eight equivalent Yb and four equivalent Tc atoms to form YbYb8Tc4 cuboctahedra that share corners with four equivalent YbYb8Tc4 cuboctahedra, corners with eight equivalent TcYb12 cuboctahedra, edges with eight equivalent YbYb8Tc4 cuboctahedra, faces with four equivalent YbYb8Tc4 cuboctahedra, and faces with six equivalent TcYb12 cuboctahedra. All Yb–Tc bond lengths are 3.42 Å. Tc is bonded to twelve Yb atoms to form TcYb12 cuboctahedra that share corners with four equivalent TcYb12 cuboctahedra, corners with eight equivalent YbYb8Tc4 cuboctahedra, edges with eight equivalent TcYb12 cuboctahedra, faces with four equivalent TcYb12 cuboctahedra, and faces with six equivalent YbYb8Tc4 cuboctahedra.

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Materials Data on Yb3Zr by Materials Project

Yb3Zr 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 in a distorted body-centered cubic geometry to four equivalent Yb and four equivalent Zr atoms. All Yb–Yb bond lengths are 3.47 Å. All Yb–Zr bond lengths are 3.47 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent Zr atoms. All Yb–Zr bond lengths are 4.01 Å. Zr is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.

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Materials Data on Yb3V by Materials Project

Yb3V is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to eight Yb and four equivalent V atoms to form distorted YbYb8V4 cuboctahedra that share corners with twelve equivalent YbYb8V4 cuboctahedra, edges with eight equivalent VYb12 cuboctahedra, edges with sixteen YbYb8V4 cuboctahedra, faces with four equivalent VYb12 cuboctahedra, and faces with fourteen YbYb8V4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.54 Å) Yb–Yb bond lengths. All Yb–V bond lengths are 3.52 Å. In the second Yb site, Yb is bonded to eight equivalent Yb and four equivalent V atoms to form distorted YbYb8V4 cuboctahedra that share corners with four equivalent YbYb8V4 cuboctahedra, corners with eight equivalent VYb12 cuboctahedra, edges with twenty-four YbYb8V4 cuboctahedra, faces with six equivalent VYb12 cuboctahedra, and faces with twelve YbYb8V4 cuboctahedra. All Yb–V bond lengths are 3.54 Å. V is bonded to twelve Yb atoms to form VYb12 cuboctahedra that share corners with four equivalent VYb12 cuboctahedra, corners with eight equivalent YbYb8V4 cuboctahedra, edges with eight equivalent VYb12 cuboctahedra, edges with sixteen equivalent YbYb8V4 cuboctahedra, faces with four equivalent VYb12 cuboctahedra, and faces with fourteen YbYb8V4 cuboctahedra.

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Materials Data on Yb3V by Materials Project

Yb3V 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 V atoms to form a mixture of distorted face, edge, and corner-sharing YbYb4V4 tetrahedra. All Yb–Yb bond lengths are 3.42 Å. All Yb–V bond lengths are 3.42 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent V atoms. All Yb–V bond lengths are 3.95 Å. V is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.

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Materials Data on Yb3Ti by Materials Project

Yb3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to eight Yb and four equivalent Ti atoms to form distorted YbYb8Ti4 cuboctahedra that share corners with twelve equivalent YbYb8Ti4 cuboctahedra, edges with eight equivalent TiYb12 cuboctahedra, edges with sixteen YbYb8Ti4 cuboctahedra, faces with four equivalent TiYb12 cuboctahedra, and faces with fourteen YbYb8Ti4 cuboctahedra. There are four shorter (3.57 Å) and four longer (3.58 Å) Yb–Yb bond lengths. All Yb–Ti bond lengths are 3.58 Å. In the second Yb site, Yb is bonded to eight equivalent Yb and four equivalent Ti atoms to form distorted YbYb8Ti4 cuboctahedra that share corners with four equivalent YbYb8Ti4 cuboctahedra, corners with eight equivalent TiYb12 cuboctahedra, edges with twenty-four YbYb8Ti4 cuboctahedra, faces with six equivalent TiYb12 cuboctahedra, and faces with twelve YbYb8Ti4 cuboctahedra. All Yb–Ti bond lengths are 3.57 Å. Ti is bonded to twelve Yb atoms to form TiYb12 cuboctahedra that share corners with four equivalent TiYb12 cuboctahedra, corners with eight equivalent YbYb8Ti4 cuboctahedra, edges with eight equivalent TiYb12 cuboctahedra, edges with sixteen equivalent YbYb8Ti4 cuboctahedra, faces with four equivalent TiYb12 cuboctahedra, and faces with fourteen YbYb8Ti4 cuboctahedra.

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Materials Data on Yb3Ta by Materials Project

Yb3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to eight Yb and four equivalent Ta atoms to form distorted YbYb8Ta4 cuboctahedra that share corners with twelve equivalent YbYb8Ta4 cuboctahedra, edges with eight equivalent TaYb12 cuboctahedra, edges with sixteen YbYb8Ta4 cuboctahedra, faces with four equivalent TaYb12 cuboctahedra, and faces with fourteen YbYb8Ta4 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.49 Å) Yb–Yb bond lengths. All Yb–Ta bond lengths are 3.45 Å. In the second Yb site, Yb is bonded to eight equivalent Yb and four equivalent Ta atoms to form YbYb8Ta4 cuboctahedra that share corners with four equivalent YbYb8Ta4 cuboctahedra, corners with eight equivalent TaYb12 cuboctahedra, edges with twenty-four YbYb8Ta4 cuboctahedra, faces with six equivalent TaYb12 cuboctahedra, and faces with twelve YbYb8Ta4 cuboctahedra. All Yb–Ta bond lengths are 3.49 Å. Ta is bonded to twelve Yb atoms to form TaYb12 cuboctahedra that share corners with four equivalent TaYb12 cuboctahedra, corners with eight equivalent YbYb8Ta4 cuboctahedra, edges with eight equivalent TaYb12 cuboctahedra, edges with sixteen equivalent YbYb8Ta4 cuboctahedra, faces with four equivalent TaYb12 cuboctahedra, and faces with fourteen YbYb8Ta4 cuboctahedra.

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Materials Data on Yb3Tc by Materials Project

Yb3Tc 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 Tc atoms to form a mixture of distorted corner, edge, and face-sharing YbYb4Tc4 tetrahedra. All Yb–Yb bond lengths are 3.17 Å. All Yb–Tc bond lengths are 3.17 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent Tc atoms. All Yb–Tc bond lengths are 3.66 Å. Tc is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.

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Materials Data on Yb3Os by Materials Project

Yb3Os 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 Os atoms to form a mixture of distorted corner, edge, and face-sharing YbYb4Os4 tetrahedra. All Yb–Yb bond lengths are 3.10 Å. All Yb–Os bond lengths are 3.10 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent Os atoms. All Yb–Os bond lengths are 3.58 Å. Os is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.

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Materials Data on Yb3In by Materials Project

Yb3In 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 In atoms to form a mixture of distorted edge, face, and corner-sharing YbYb4In4 tetrahedra. All Yb–Yb bond lengths are 3.44 Å. All Yb–In bond lengths are 3.44 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent In atoms. All Yb–In bond lengths are 3.97 Å. In is bonded in a body-centered cubic geometry to fourteen Yb atoms.

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Materials Data on Yb3Hf by Materials Project

Yb3Hf 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 in a distorted body-centered cubic geometry to four equivalent Yb and four equivalent Hf atoms. All Yb–Yb bond lengths are 3.44 Å. All Yb–Hf bond lengths are 3.44 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent Hf atoms. All Yb–Hf bond lengths are 3.98 Å. Hf is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.

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Materials Data on Yb3Ga9Pt2 by Materials Project

Yb3Pt2Ga9 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 to twelve Ga atoms to form YbGa12 cuboctahedra that share edges with two equivalent GaYb4Ga4Pt4 cuboctahedra and faces with two equivalent YbGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.20 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Yb–Pt bond lengths are 3.06 Å. There are a spread of Yb–Ga bond distances ranging from 3.06–3.38 Å. Pt is bonded in a distorted q6 geometry to two equivalent Yb and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.65–2.78 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Yb, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.72 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Yb, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.59 Å. In the third Ga site, Ga is bonded to four equivalent Yb, four equivalent Pt, and four equivalent Ga atoms to form distorted GaYb4Ga4Pt4 cuboctahedra that share edges with two equivalent YbGa12 cuboctahedra and faces with two equivalent GaYb4Ga4Pt4 cuboctahedra.

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Materials Data on Yb3Ce by Materials Project

Yb3Ce 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 in a distorted body-centered cubic geometry to four equivalent Yb and four equivalent Ce atoms. All Yb–Yb bond lengths are 3.71 Å. All Yb–Ce bond lengths are 3.71 Å. In the second Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Yb and six equivalent Ce atoms. All Yb–Ce bond lengths are 4.29 Å. Ce is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.

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Materials Data on Yb3Cr by Materials Project

Yb3Cr is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/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 four equivalent Yb and four equivalent Cr atoms. All Yb–Yb bond lengths are 3.49 Å. All Yb–Cr bond lengths are 3.49 Å. In the second Yb site, Yb is bonded to eight equivalent Yb and four equivalent Cr atoms to form YbYb8Cr4 cuboctahedra that share corners with four equivalent YbYb8Cr4 cuboctahedra, corners with eight equivalent CrYb12 cuboctahedra, edges with eight equivalent YbYb8Cr4 cuboctahedra, faces with four equivalent YbYb8Cr4 cuboctahedra, and faces with six equivalent CrYb12 cuboctahedra. All Yb–Cr bond lengths are 3.67 Å. Cr is bonded to twelve Yb atoms to form CrYb12 cuboctahedra that share corners with four equivalent CrYb12 cuboctahedra, corners with eight equivalent YbYb8Cr4 cuboctahedra, edges with eight equivalent CrYb12 cuboctahedra, faces with four equivalent CrYb12 cuboctahedra, and faces with six equivalent YbYb8Cr4 cuboctahedra.

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Materials Data on Yb3Se4 by Materials Project

Yb3Se4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.93 Å) and two longer (2.95 Å) Yb–Se bond lengths. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form edge-sharing YbSe6 octahedra. There are four shorter (2.87 Å) and two longer (2.91 Å) Yb–Se bond lengths. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.93 Å) and two longer (2.95 Å) Yb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of edge and corner-sharing SeYb5 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.67+ atoms.

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Materials Data on Yb3Cr by Materials Project

Yb3Cr 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 Cr atoms to form a mixture of distorted edge, face, and corner-sharing YbYb4Cr4 tetrahedra. All Yb–Yb bond lengths are 3.41 Å. All Yb–Cr bond lengths are 3.41 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent Cr atoms. All Yb–Cr bond lengths are 3.94 Å. Cr is bonded in a body-centered cubic geometry to fourteen Yb atoms.

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Materials Data on Yb3Cd by Materials Project

Yb3Cd 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 Cd atoms to form a mixture of distorted corner, edge, and face-sharing YbYb4Cd4 tetrahedra. All Yb–Yb bond lengths are 3.43 Å. All Yb–Cd bond lengths are 3.43 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent Cd atoms. All Yb–Cd bond lengths are 3.96 Å. Cd is bonded in a body-centered cubic geometry to fourteen Yb atoms.

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