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DOE OSTI2020

Materials Data on YbGeO3 by Materials Project

YbGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb2+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Yb–O bond lengths are 2.64 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.87 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb2+ and two equivalent Ge4+ atoms.

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DOE OSTI2020

Materials Data on YbF2 by Materials Project

YbF2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing YbF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.23 Å) and four longer (2.25 Å) Yb–F bond lengths. F1- is bonded in a trigonal planar geometry to three equivalent Yb2+ 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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DOE OSTI2020

Materials Data on YbCuSb by Materials Project

YbCuSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Sb3- atoms to form a mixture of face, edge, and corner-sharing YbSb6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Yb–Sb bond lengths are 3.26 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.57 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent Yb2+ and three equivalent Cu1+ atoms.

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DOE OSTI2020

Materials Data on YbAgSb by Materials Project

YbAgSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 5-coordinate geometry to five equivalent Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.19–3.31 Å. Ag1+ is bonded to four equivalent Sb3- atoms to form a mixture of distorted edge and corner-sharing AgSb4 tetrahedra. There are three shorter (2.85 Å) and one longer (3.01 Å) Ag–Sb bond lengths. Sb3- is bonded in a 9-coordinate geometry to five equivalent Yb2+ and four equivalent Ag1+ atoms.

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Materials Data on Yb2C3 by Materials Project

Yb2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Yb2+ is bonded in a 9-coordinate geometry to nine equivalent C+1.33- atoms. There are a spread of Yb–C bond distances ranging from 2.60–2.87 Å. C+1.33- is bonded in a 7-coordinate geometry to six equivalent Yb2+ and one C+1.33- atom. The C–C bond length is 1.29 Å.

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DOE OSTI2020

Materials Data on Yb(ZnP)2 by Materials Project

Yb(ZnP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent P3- atoms to form YbP6 octahedra that share corners with twelve equivalent ZnP4 tetrahedra, edges with six equivalent YbP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Yb–P bond lengths are 2.91 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent YbP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent YbP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.43 Å) and one longer (2.55 Å) Zn–P bond lengths. P3- is bonded to three equivalent Yb2+ and four equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing PYb3Zn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
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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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Materials Data on YbSmPt2 by Materials Project

YbSmPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Yb–Pt bond lengths are 3.03 Å. Sm2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Sm–Pt bond lengths are 3.03 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Yb2+ and four equivalent Sm2+ atoms.

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Materials Data on YbNiH3 by Materials Project

YbNiH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb2+ is bonded to twelve equivalent H1- atoms to form YbH12 cuboctahedra that share corners with twelve equivalent YbH12 cuboctahedra, faces with six equivalent YbH12 cuboctahedra, and faces with eight equivalent NiH6 octahedra. All Yb–H bond lengths are 2.45 Å. Ni1+ is bonded to six equivalent H1- atoms to form NiH6 octahedra that share corners with six equivalent NiH6 octahedra and faces with eight equivalent YbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–H bond lengths are 1.74 Å. H1- is bonded to four equivalent Yb2+ and two equivalent Ni1+ atoms to form a mixture of face, edge, and corner-sharing HYb4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YbUO6 by Materials Project

Ba2YbUO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent YbO6 octahedra. All Ba–O bond lengths are 3.10 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.09 Å. Yb2+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.28 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Yb2+ atom.

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Materials Data on YbEuPt2 by Materials Project

YbEuPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Yb–Pt bond lengths are 3.05 Å. Eu2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Eu–Pt bond lengths are 3.05 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Yb2+ and four equivalent Eu2+ atoms.

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DOE OSTI2020

Materials Data on YbMoO4 by Materials Project

YbMoO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.44 Å) Yb–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb2+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
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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DOE OSTI2020

Materials Data on YbPtO3 by Materials Project

YbPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb2+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All Yb–O bond lengths are 2.80 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Yb2+ and two equivalent Pt4+ atoms to form a mixture of distorted edge, face, and corner-sharing OYb4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsYbH3 by Materials Project

CsYbH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent H1- atoms to form CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with eight equivalent YbH6 octahedra. All Cs–H bond lengths are 3.26 Å. Yb2+ is bonded to six equivalent H1- atoms to form YbH6 octahedra that share corners with six equivalent YbH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–H bond lengths are 2.31 Å. H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsYbCl3 by Materials Project

CsYbCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent YbCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. Yb2+ is bonded to six equivalent Cl1- atoms to form YbCl6 octahedra that share corners with six equivalent YbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Cl bond lengths are 2.71 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbH3CN3 by Materials Project

YbCN3H3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent N3- atoms to form face-sharing YbN6 octahedra. All Yb–N bond lengths are 2.50 Å. C4+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All C–N bond lengths are 1.36 Å. N3- is bonded in a 4-coordinate geometry to two equivalent Yb2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. H1+ is bonded in a single-bond geometry to one N3- atom.

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