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DOE OSTI2020

Materials Data on YbGaNi by Materials Project

YbNiGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five equivalent Ni and six equivalent Ga atoms. There are a spread of Yb–Ni bond distances ranging from 2.87–3.11 Å. There are a spread of Yb–Ga bond distances ranging from 3.00–3.12 Å. Ni is bonded in a 9-coordinate geometry to five equivalent Yb and four equivalent Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.53 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Ni atoms.

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Materials Data on Yb2AgSb by Materials Project

Yb2AgSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Sb atoms. All Yb–Ag bond lengths are 3.25 Å. All Yb–Sb bond lengths are 3.25 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Sb is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.

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Materials Data on Ac3Yb by Materials Project

Ac3Yb is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent Yb atoms to form AcAc8Yb4 cuboctahedra that share corners with twelve equivalent AcAc8Yb4 cuboctahedra, edges with eight equivalent YbAc12 cuboctahedra, edges with sixteen AcAc8Yb4 cuboctahedra, faces with four equivalent YbAc12 cuboctahedra, and faces with fourteen AcAc8Yb4 cuboctahedra. There are four shorter (3.93 Å) and four longer (3.96 Å) Ac–Ac bond lengths. All Ac–Yb bond lengths are 3.96 Å. In the second Ac site, Ac is bonded to eight equivalent Ac and four equivalent Yb atoms to form AcAc8Yb4 cuboctahedra that share corners with four equivalent AcAc8Yb4 cuboctahedra, corners with eight equivalent YbAc12 cuboctahedra, edges with twenty-four AcAc8Yb4 cuboctahedra, faces with six equivalent YbAc12 cuboctahedra, and faces with twelve AcAc8Yb4 cuboctahedra. All Ac–Yb bond lengths are 3.93 Å. Yb is bonded to twelve Ac atoms to form YbAc12 cuboctahedra that share corners with four equivalent YbAc12 cuboctahedra, corners with eight equivalent AcAc8Yb4 cuboctahedra, edges with eight equivalent YbAc12 cuboctahedra, edges with sixteen equivalent AcAc8Yb4 cuboctahedra, faces with four equivalent YbAc12 cuboctahedra, and faces with fourteen AcAc8Yb4 cuboctahedra.

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Materials Data on YbCoGe by Materials Project

YbCoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to four equivalent Co and six equivalent Ge atoms. There are a spread of Yb–Co bond distances ranging from 2.84–2.98 Å. There are a spread of Yb–Ge bond distances ranging from 2.98–3.10 Å. Co is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.41–2.48 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Co atoms.

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Materials Data on CaYbAl4 by Materials Project

CaYbAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Yb and twelve equivalent Al atoms. All Ca–Yb bond lengths are 3.46 Å. All Ca–Al bond lengths are 3.32 Å. Yb is bonded in a 12-coordinate geometry to four equivalent Ca and twelve equivalent Al atoms. All Yb–Al bond lengths are 3.31 Å. Al is bonded to three equivalent Ca, three equivalent Yb, and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlCa3Yb3Al6 cuboctahedra. There are three shorter (2.82 Å) and three longer (2.83 Å) Al–Al bond lengths.

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Materials Data on Yb2WN2O3 by Materials Project

Yb2WN2O3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Yb3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Yb–N bond lengths are 2.43 Å. There are two shorter (2.27 Å) and two longer (2.33 Å) Yb–O bond lengths. W6+ is bonded in a body-centered cubic geometry to four N3- and four O2- atoms. All W–N bond lengths are 2.09 Å. All W–O bond lengths are 2.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Yb3+, two equivalent W6+, and five O2- atoms. There are one shorter (2.44 Å) and four longer (2.47 Å) N–O bond lengths. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Yb3+, two equivalent W6+, and five O2- atoms. Both N–Yb bond lengths are 2.43 Å. There are one shorter (2.44 Å) and four longer (2.47 Å) N–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Yb3+ atoms to form OYb4 tetrahedra that share corners with eight OYb4 tetrahedra and edges with two OYb2W2N5 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb3+, two equivalent W6+, and five N3- atoms to form distorted OYb2W2N5 tetrahedra that share corners with six OYb4 tetrahedra, an edgeedge with one OYb4 tetrahedra, and faces with eight OYb2W2N5 tetrahedra. Both O–Yb bond lengths are 2.33 Å. In the third O2- site, O2- is bonded to two equivalent Yb3+, two equivalent W6+, and five N3- atoms to form distorted OYb2W2N5 tetrahedra that share corners with six OYb4 tetrahedra, an edgeedge with one OYb4 tetrahedra, and faces with eight OYb2W2N5 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Yb3+, two equivalent W6+, and five equivalent N3- atoms to form distorted OYb2W2N5 tetrahedra that share corners with six OYb4 tetrahedra, an edgeedge with one OYb4 tetrahedra, and faces with eight equivalent OYb2W2N5 tetrahedra. Both O–Yb bond lengths are 2.33 Å. Both O–W bond lengths are 2.17 Å. There are one shorter (2.44 Å) and four longer (2.47 Å) O–N bond lengths.

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Materials Data on YbAl3Au by Materials Project

YbAuAl3 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two YbAuAl3 sheets oriented in the (0, 0, 1) direction. Yb is bonded in a 8-coordinate geometry to four equivalent Au and four equivalent Al atoms. All Yb–Au bond lengths are 3.17 Å. All Yb–Al bond lengths are 3.20 Å. Au is bonded in a 9-coordinate geometry to four equivalent Yb and five Al atoms. There are one shorter (2.55 Å) and four longer (2.67 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted water-like geometry to two equivalent Au atoms. In the second Al site, Al is bonded in a distorted single-bond geometry to four equivalent Yb and one Au atom.

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Materials Data on YbNb3 by Materials Project

YbNb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Nb atoms to form a mixture of corner and face-sharing YbNb12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.21 Å) Yb–Nb bond lengths. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Yb and eight Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.80–3.53 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Yb and eight Nb atoms. Both Nb–Nb bond lengths are 2.96 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Yb and eight Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.80–3.53 Å.

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Materials Data on YbTlCu4 by Materials Project

YbTlCu4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent Tl atoms. All Yb–Cu bond lengths are 2.99 Å. All Yb–Tl bond lengths are 3.13 Å. Cu is bonded to three equivalent Yb, six equivalent Cu, and three equivalent Tl atoms to form a mixture of face, edge, and corner-sharing CuYb3Tl3Cu6 cuboctahedra. There are three shorter (2.55 Å) and three longer (2.56 Å) Cu–Cu bond lengths. All Cu–Tl bond lengths are 3.00 Å. Tl is bonded in a 4-coordinate geometry to four equivalent Yb and twelve equivalent Cu atoms.

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Materials Data on YbAgBi by Materials Project

YbAgBi crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Bi atoms. There are three shorter (3.15 Å) and three longer (3.77 Å) Yb–Ag bond lengths. There are three shorter (3.29 Å) and three longer (3.58 Å) Yb–Bi bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Bi atoms. There are three shorter (2.93 Å) and one longer (3.11 Å) Ag–Bi bond lengths. Bi is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Ag atoms.

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Materials Data on Yb6Mn23 by Materials Project

Yb6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Yb–Mn bond distances ranging from 2.97–3.12 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Yb and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.52–2.69 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.55 Å. In the third Mn site, Mn is bonded to four equivalent Yb and eight Mn atoms to form a mixture of corner and face-sharing MnYb4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.70 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Yb and ten Mn atoms. All Mn–Mn bond lengths are 2.94 Å.

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Materials Data on Yb3PbC by Materials Project

Yb3PbC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted linear geometry to four equivalent Pb and two equivalent C atoms. All Yb–Pb bond lengths are 3.54 Å. Both Yb–C bond lengths are 2.50 Å. Pb is bonded to twelve equivalent Yb atoms to form PbYb12 cuboctahedra that share corners with twelve equivalent PbYb12 cuboctahedra, faces with six equivalent PbYb12 cuboctahedra, and faces with eight equivalent CYb6 octahedra. C is bonded to six equivalent Yb atoms to form CYb6 octahedra that share corners with six equivalent CYb6 octahedra and faces with eight equivalent PbYb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on YbGd3 by Materials Project

YbGd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Gd atoms to form YbGd12 cuboctahedra that share corners with six equivalent YbGd12 cuboctahedra, corners with twelve GdYb4Gd8 cuboctahedra, edges with eighteen GdYb4Gd8 cuboctahedra, faces with eight equivalent YbGd12 cuboctahedra, and faces with twelve GdYb4Gd8 cuboctahedra. There are six shorter (3.35 Å) and six longer (3.44 Å) Yb–Gd bond lengths. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to four equivalent Yb and eight Gd atoms to form GdYb4Gd8 cuboctahedra that share corners with four equivalent YbGd12 cuboctahedra, corners with fourteen GdYb4Gd8 cuboctahedra, edges with six equivalent YbGd12 cuboctahedra, edges with twelve GdYb4Gd8 cuboctahedra, faces with four equivalent YbGd12 cuboctahedra, and faces with sixteen GdYb4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.32–3.49 Å. In the second Gd site, Gd is bonded to four equivalent Yb and eight Gd atoms to form GdYb4Gd8 cuboctahedra that share corners with four equivalent YbGd12 cuboctahedra, corners with fourteen GdYb4Gd8 cuboctahedra, edges with six equivalent YbGd12 cuboctahedra, edges with twelve GdYb4Gd8 cuboctahedra, faces with four equivalent YbGd12 cuboctahedra, and faces with sixteen GdYb4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.32–3.49 Å. In the third Gd site, Gd is bonded to four equivalent Yb and eight Gd atoms to form GdYb4Gd8 cuboctahedra that share corners with four equivalent YbGd12 cuboctahedra, corners with fourteen GdYb4Gd8 cuboctahedra, edges with six equivalent YbGd12 cuboctahedra, edges with twelve GdYb4Gd8 cuboctahedra, faces with four equivalent YbGd12 cuboctahedra, and faces with sixteen GdYb4Gd8 cuboctahedra.

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Materials Data on Yb3Ge13Ir4 by Materials Project

Yb3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Yb–Ir bond lengths are 3.20 Å. There are eight shorter (3.15 Å) and four longer (3.26 Å) Yb–Ge bond lengths. Ir is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Yb, two equivalent Ir, and two Ge atoms. There are one shorter (2.62 Å) and one longer (3.07 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

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Materials Data on YbCdNi4 by Materials Project

YbNi4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Cd atoms. All Yb–Ni bond lengths are 2.86 Å. All Yb–Cd bond lengths are 2.99 Å. Ni is bonded to three equivalent Yb, six equivalent Ni, and three equivalent Cd atoms to form a mixture of edge, corner, and face-sharing NiYb3Cd3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. All Ni–Cd bond lengths are 2.86 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Yb and twelve equivalent Ni atoms.

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Materials Data on YbLuAl4 by Materials Project

LuYbAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Yb and twelve equivalent Al atoms. All Lu–Yb bond lengths are 3.40 Å. All Lu–Al bond lengths are 3.26 Å. Yb is bonded in a 12-coordinate geometry to four equivalent Lu and twelve equivalent Al atoms. All Yb–Al bond lengths are 3.26 Å. Al is bonded to three equivalent Lu, three equivalent Yb, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlYb3Lu3Al6 cuboctahedra. All Al–Al bond lengths are 2.78 Å.

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Materials Data on Li3Yb by Materials Project

Li3Yb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Yb atoms. All Li–Li bond lengths are 3.26 Å. All Li–Yb bond lengths are 3.26 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Yb atoms. All Li–Yb bond lengths are 3.76 Å. Yb is bonded in a body-centered cubic geometry to fourteen Li atoms.

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Materials Data on YbAg2Pb by Materials Project

YbAg2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent Pb atoms. All Yb–Ag bond lengths are 3.10 Å. All Yb–Pb bond lengths are 3.58 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Pb atoms. All Ag–Pb bond lengths are 3.10 Å. Pb is bonded in a distorted body-centered cubic geometry to six equivalent Yb and eight equivalent Ag atoms.

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