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DOE OSTI2020

Materials Data on Yb(Bi3O5)4 by Materials Project

Yb(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Yb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.91 Å) Yb–O bond lengths. Bi+3.17+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Yb2+ and three equivalent Bi+3.17+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.17+ atoms. In the third O2- site, O2- is bonded to one Yb2+ and three equivalent Bi+3.17+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra.

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Materials Data on YbHfO3 by Materials Project

YbHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.81 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.08 Å) and four longer (2.09 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb2+ and two equivalent Hf4+ atoms to form distorted corner-sharing OYb2Hf2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YbH2 by Materials Project

YbH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Yb–H bond distances ranging from 2.22–2.56 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Yb2+ atoms to form HYb4 tetrahedra that share corners with eight equivalent HYb5 square pyramids, corners with eight equivalent HYb4 tetrahedra, edges with six equivalent HYb5 square pyramids, and edges with two equivalent HYb4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Yb2+ atoms to form distorted HYb5 square pyramids that share corners with eight equivalent HYb5 square pyramids, corners with eight equivalent HYb4 tetrahedra, edges with six equivalent HYb5 square pyramids, and edges with six equivalent HYb4 tetrahedra.

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Materials Data on Yb2SbAu by Materials Project

Yb2AuSb 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 four equivalent Au1- and four equivalent Sb3- atoms. All Yb–Au bond lengths are 3.22 Å. All Yb–Sb bond lengths are 3.22 Å. Au1- is bonded in a body-centered cubic geometry to eight equivalent Yb2+ atoms. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Yb2+ atoms.

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Materials Data on BaYbCdSb2 by Materials Project

BaYbCdSb2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to six Sb3- atoms to form BaSb6 octahedra that share corners with two equivalent BaSb6 octahedra, corners with seven equivalent YbSb5 square pyramids, corners with six equivalent CdSb4 tetrahedra, edges with six equivalent BaSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three equivalent CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 18°. There are a spread of Ba–Sb bond distances ranging from 3.51–3.88 Å. Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven equivalent BaSb6 octahedra, corners with four equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one BaSb6 octahedra, edges with four equivalent YbSb5 square pyramids, edges with four equivalent CdSb4 tetrahedra, and a faceface with one BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are one shorter (3.19 Å) and four longer (3.26 Å) Yb–Sb bond lengths. Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six equivalent BaSb6 octahedra, corners with two equivalent YbSb5 square pyramids, corners with four equivalent CdSb4 tetrahedra, edges with three equivalent BaSb6 octahedra, and edges with four equivalent YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 23–68°. There are a spread of Cd–Sb bond distances ranging from 2.89–2.99 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to two equivalent Ba2+, four equivalent Yb2+, and two equivalent Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent Ba2+, one Yb2+, and two equivalent Cd2+ atoms.

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Materials Data on Yb2AsAu by Materials Project

Yb2AuAs 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 four equivalent Au1- and four equivalent As3- atoms. All Yb–Au bond lengths are 3.10 Å. All Yb–As bond lengths are 3.10 Å. Au1- is bonded in a body-centered cubic geometry to eight equivalent Yb2+ atoms. As3- is bonded in a body-centered cubic geometry to eight equivalent Yb2+ atoms.

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Materials Data on Li2YbSi by Materials Project

Li2YbSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Yb2+ and four equivalent Si4- atoms to form a mixture of face, edge, and corner-sharing LiYb4Si4 tetrahedra. All Li–Yb bond lengths are 2.83 Å. All Li–Si bond lengths are 2.83 Å. Yb2+ is bonded in a 6-coordinate geometry to eight equivalent Li1+ and six equivalent Si4- atoms. All Yb–Si bond lengths are 3.26 Å. Si4- is bonded in a distorted body-centered cubic geometry to eight equivalent Li1+ and six equivalent Yb2+ atoms.

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Materials Data on Cs2YbH4 by Materials Project

Cs2YbH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Cs–H bond distances ranging from 3.13–3.27 Å. Yb2+ is bonded to six H1- atoms to form corner-sharing YbH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.31 Å) and two longer (2.33 Å) Yb–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms. In the second H1- site, H1- is bonded to five equivalent Cs1+ and one Yb2+ atom to form a mixture of distorted corner and edge-sharing HCs5Yb octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

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Materials Data on YbB2Os by Materials Project

YbOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 5-coordinate geometry to one Os2- and four equivalent B atoms. The Yb–Os bond length is 2.89 Å. There are two shorter (2.64 Å) and two longer (2.66 Å) Yb–B bond lengths. Os2- is bonded in a 7-coordinate geometry to one Yb2+ and six equivalent B atoms. There are a spread of Os–B bond distances ranging from 2.22–2.27 Å. B is bonded in a 7-coordinate geometry to two equivalent Yb2+, three equivalent Os2-, and two equivalent B atoms. There is one shorter (1.77 Å) and one longer (1.86 Å) B–B bond length.

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Materials Data on Yb(HoSe2)2 by Materials Project

Yb(HoSe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.93 Å) and four longer (2.97 Å) Yb–Se bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.83 Å) and four longer (2.89 Å) Ho–Se bond lengths. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share edges with four equivalent YbSe6 octahedra and edges with six HoSe6 octahedra. There are four shorter (2.86 Å) and two longer (2.87 Å) Ho–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Ho3+ atoms to form a mixture of corner and edge-sharing SeYb2Ho3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three Ho3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YbTlBr3 by Materials Project

YbTlBr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing YbBr6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.89 Å) and four longer (2.90 Å) Yb–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.31–3.66 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Yb2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YbInBr3 by Materials Project

YbInBr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing YbBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Yb–Br bond lengths are 2.91 Å. In1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are two shorter (3.30 Å) and four longer (3.48 Å) In–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Yb2+ and two equivalent In1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent In1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Yb(TmSe2)2 by Materials Project

Yb(TmSe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with six equivalent TmSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.93 Å) and four longer (2.96 Å) Yb–Se bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.80 Å) and four longer (2.87 Å) Tm–Se bond lengths. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share edges with four equivalent YbSe6 octahedra and edges with six TmSe6 octahedra. There are four shorter (2.84 Å) and two longer (2.85 Å) Tm–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Tm3+ atoms to form a mixture of corner and edge-sharing SeYb2Tm3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three Tm3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YbEu(FeO2)4 by Materials Project

YbEu(FeO2)4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six FeO5 trigonal bipyramids, edges with two equivalent YbO6 octahedra, and edges with four equivalent EuO6 octahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Yb–O bond lengths. Eu2+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six FeO5 trigonal bipyramids, edges with two equivalent EuO6 octahedra, and edges with four equivalent YbO6 octahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Eu–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one YbO6 octahedra, corners with two equivalent EuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Fe–O bond distances ranging from 1.86–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one EuO6 octahedra, corners with two equivalent YbO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Fe–O bond distances ranging from 1.85–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Yb2+, two equivalent Eu2+, and one Fe3+ atom to form distorted OYbEu2Fe tetrahedra that share corners with nine OYbEu2Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OYbEu2Fe tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb2+, one Eu2+, and one Fe3+ atom to form distorted OYb2EuFe tetrahedra that share corners with nine OYbEu2Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OYbEu2Fe tetrahedra. In the third O2- site, O2- is bonded to four Fe3+ atoms to form OFe4 trigonal pyramids that share corners with four OYbEu2Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Fe3+ atoms to form OFe4 trigonal pyramids that share corners with four OYbEu2Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids.

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Materials Data on KYbI3 by Materials Project

KYbI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.57–4.04 Å. Yb2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing YbI6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (3.15 Å) and two longer (3.16 Å) Yb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Yb2+ atoms. In the second I1- site, I1- is bonded to two equivalent K1+ and two equivalent Yb2+ atoms to form distorted corner-sharing IK2Yb2 tetrahedra.

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Materials Data on YbBr2 by Materials Project

YbBr2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Yb2+ is bonded to seven Br1- atoms to form a mixture of distorted edge and corner-sharing YbBr7 pentagonal bipyramids. There are a spread of Yb–Br bond distances ranging from 2.91–3.06 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three equivalent Yb2+ atoms. In the second Br1- site, Br1- is bonded to four equivalent Yb2+ atoms to form a mixture of distorted edge and corner-sharing BrYb4 tetrahedra.

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Materials Data on Yb2I2O by Materials Project

Yb2OI2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Yb2OI2 cluster. Yb2+ is bonded in a linear geometry to one O2- and one I1- atom. The Yb–O bond length is 2.04 Å. The Yb–I bond length is 2.88 Å. O2- is bonded in a linear geometry to two equivalent Yb2+ atoms. I1- is bonded in a single-bond geometry to one Yb2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on YB3(H6N)4 by Materials Project

YB2(NH5)4BH4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four BH4 clusters and four YB2(NH5)4 clusters. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four H+0.75+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are four inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In each YB2(NH5)4 cluster, Y3+ is bonded in a 10-coordinate geometry to four N3- and six H+0.75+ atoms. There are a spread of Y–N bond distances ranging from 2.45–2.61 Å. There are a spread of Y–H bond distances ranging from 2.29–2.70 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.75+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.75+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.25 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.75+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Y3+ and three H+0.75+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.75+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.75+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are twenty inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the tenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the fourteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the fifteenth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the sixteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the seventeenth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the eighteenth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the nineteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the twentieth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one Y3+ and one B3- atom.

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