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DOE OSTI2020

Materials Data on Yb2Nd2O5 by Materials Project

Yb2Nd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.58 Å. In the second Yb2+ site, Yb2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Yb–O bond lengths are 3.06 Å. Nd3+ is bonded to five O2- atoms to form distorted corner-sharing NdO5 trigonal bipyramids. There are four shorter (2.25 Å) and one longer (2.29 Å) Nd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Nd3+ atoms. In the second O2- site, O2- is bonded to four equivalent Yb2+ and two equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing OYb4Nd2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on YbB4Os by Materials Project

YbOsB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb2+ is bonded in a 2-coordinate geometry to four equivalent Os2- and fourteen B atoms. There are a spread of Yb–Os bond distances ranging from 3.02–3.10 Å. There are a spread of Yb–B bond distances ranging from 2.62–2.76 Å. Os2- is bonded in a 10-coordinate geometry to four equivalent Yb2+, one Os2-, and ten B atoms. The Os–Os bond length is 2.60 Å. There are a spread of Os–B bond distances ranging from 2.27–2.37 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to four equivalent Yb2+, two equivalent Os2-, and three B atoms. There are a spread of B–B bond distances ranging from 1.75–1.85 Å. In the second B site, B is bonded in a 5-coordinate geometry to four equivalent Yb2+, two equivalent Os2-, and three B atoms. The B–B bond length is 1.84 Å. In the third B site, B is bonded in a 3-coordinate geometry to four equivalent Yb2+, two equivalent Os2-, and three B atoms. There is one shorter (1.74 Å) and one longer (1.77 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to two equivalent Yb2+, four equivalent Os2-, and three B atoms. The B–B bond length is 1.74 Å.

36 MATERIALS SCIENCE↗
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Materials Data on YbV4O8 by Materials Project

YbV4O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb2+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with two equivalent VO6 octahedra, a cornercorner with one VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, edges with two equivalent YbO6 pentagonal pyramids, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Yb–O bond distances ranging from 2.26–2.50 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one YbO6 pentagonal pyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one YbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of V–O bond distances ranging from 1.74–1.95 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.41 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent YbO6 pentagonal pyramids, corners with two equivalent VO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one YbO6 pentagonal pyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.99–2.18 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent YbO6 pentagonal pyramids, corners with two equivalent VO4 tetrahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb2+ and one V+3.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three V+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Yb2+ and four V+3.50+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.50+ atoms.

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Materials Data on Yb2Fe4Si9 by Materials Project

Yb2Fe4Si9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb2+ is bonded in a 6-coordinate geometry to eight Si+1.33- atoms. There are a spread of Yb–Si bond distances ranging from 2.95–3.33 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Fe–Si bond distances ranging from 2.27–2.63 Å. In the second Fe2+ site, Fe2+ is bonded to seven Si+1.33- atoms to form distorted edge-sharing FeSi7 hexagonal pyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.45 Å. There are five inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to three equivalent Yb2+, three equivalent Fe2+, and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.59 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three equivalent Yb2+, three equivalent Fe2+, and three equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.64 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to one Yb2+, four equivalent Fe2+, and six Si+1.33- atoms. There are one shorter (2.55 Å) and two longer (2.57 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to one Yb2+, four equivalent Fe2+, and three equivalent Si+1.33- atoms. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six equivalent Fe2+ and eight Si+1.33- atoms.

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Materials Data on LiYb2Cl5 by Materials Project

LiYb2Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Li–Cl bond distances ranging from 2.48–2.61 Å. Yb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.72–3.11 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Yb2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Yb2+ atoms to form distorted edge-sharing ClYb4 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbYbI3 by Materials Project

RbYbI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.81–4.19 Å. Yb2+ is bonded to six I1- atoms to form edge-sharing YbI6 octahedra. There are a spread of Yb–I bond distances ranging from 3.06–3.19 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three equivalent Yb2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Yb2+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YbNdO2 by Materials Project

YbNdO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with two equivalent NdO6 octahedra, corners with four equivalent YbO6 octahedra, edges with four equivalent YbO6 octahedra, and edges with eight equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.38 Å) and four longer (2.46 Å) Yb–O bond lengths. Nd2+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent NdO6 octahedra, edges with four equivalent NdO6 octahedra, and edges with eight equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.46 Å) and two longer (2.54 Å) Nd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Yb2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing OYb3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Yb2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing OYb3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three equivalent Yb2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing OYb3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
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Materials Data on Yb4Br6O by Materials Project

Yb4OBr6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Yb2+ is bonded in a 7-coordinate geometry to one O2- and six Br1- atoms. The Yb–O bond length is 2.33 Å. There are a spread of Yb–Br bond distances ranging from 2.87–3.22 Å. O2- is bonded to four equivalent Yb2+ atoms to form distorted OYb4 tetrahedra that share corners with eight equivalent BrYb4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Yb2+ atoms. In the second Br1- site, Br1- is bonded to four equivalent Yb2+ atoms to form distorted BrYb4 tetrahedra that share corners with four equivalent OYb4 tetrahedra and edges with two equivalent BrYb4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Yb(ErS2)2 by Materials Project

Yb(ErS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, edges with five ErS6 octahedra, edges with two equivalent YbS7 pentagonal bipyramids, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–68°. There are a spread of Yb–S bond distances ranging from 2.86–2.99 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with six ErS6 octahedra, and an edgeedge with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Er–S bond distances ranging from 2.69–2.79 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with four ErS6 octahedra, and edges with four equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Er–S bond distances ranging from 2.69–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb2+ and two equivalent Er3+ atoms to form a mixture of edge and corner-sharing SYb3Er2 square pyramids. In the second S2- site, S2- is bonded to two equivalent Yb2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing SYb2Er3 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Yb2+ and three Er3+ atoms to form SYb2Er3 square pyramids that share corners with two equivalent SYb3Er2 square pyramids, corners with two equivalent SYb2Er3 trigonal bipyramids, edges with five SYb2Er3 square pyramids, and edges with three equivalent SYb2Er3 trigonal bipyramids.

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DOE OSTI2020

Materials Data on Yb(TmSe2)2 by Materials Project

Yb(TmSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with eight TmSe6 octahedra, edges with five TmSe6 octahedra, edges with two equivalent YbSe7 pentagonal bipyramids, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–66°. There are a spread of Yb–Se bond distances ranging from 2.97–3.12 Å. 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 three equivalent TmSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with six TmSe6 octahedra, and an edgeedge with one YbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Tm–Se bond distances ranging from 2.81–2.91 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with three equivalent TmSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with four TmSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Tm–Se bond distances ranging from 2.81–2.87 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing SeYb2Tm3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Yb2+ and three Tm3+ atoms to form SeYb2Tm3 square pyramids that share corners with two equivalent SeYb3Tm2 square pyramids, corners with two equivalent SeYb2Tm3 trigonal bipyramids, edges with five SeYb2Tm3 square pyramids, and edges with three equivalent SeYb2Tm3 trigonal bipyramids. In the third Se2- site, Se2- is bonded to three equivalent Yb2+ and two equivalent Tm3+ atoms to form a mixture of edge and corner-sharing SeYb3Tm2 square pyramids. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms.

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Materials Data on YbCo3B2 by Materials Project

YbCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb2+ is bonded to two equivalent Yb2+ and six equivalent B3- atoms to form a mixture of edge and corner-sharing YbYb2B6 hexagonal bipyramids. Both Yb–Yb bond lengths are 2.76 Å. All Yb–B bond lengths are 2.98 Å. Co+1.33+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.03 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Yb2+ and six equivalent Co+1.33+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YbCl2 by Materials Project

YbCl2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Yb2+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and corner-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.74–2.87 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Yb2+ atoms to form a mixture of edge and corner-sharing ClYb4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to three equivalent Yb2+ atoms.

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Materials Data on YbClF by Materials Project

YbClF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Yb2+ is bonded in a 9-coordinate geometry to five equivalent Cl1- and four equivalent F1- atoms. There are four shorter (2.92 Å) and one longer (3.14 Å) Yb–Cl bond lengths. All Yb–F bond lengths are 2.31 Å. Cl1- is bonded in a 5-coordinate geometry to five equivalent Yb2+ atoms. F1- is bonded to four equivalent Yb2+ atoms to form a mixture of edge and corner-sharing FYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbYbBr3 by Materials Project

RbYbBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.49–3.86 Å. Yb2+ is bonded to six Br1- atoms to form corner-sharing YbBr6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are two shorter (2.89 Å) and four longer (2.90 Å) Yb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Yb2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent Rb1+ and two equivalent Yb2+ atoms to form distorted corner-sharing BrRb2Yb2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on YbTiO3 by Materials Project

YbTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.67 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OYb2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Yb2O3 by Materials Project

K2Yb2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.10 Å. Yb2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing YbO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.20–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Yb2+ atoms to form corner-sharing OK4Yb2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and three equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCO3 by Materials Project

YbCO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to eight O2- atoms to form a mixture of distorted corner and edge-sharing YbO8 hexagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.70 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Yb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb2+ and one C4+ atom.

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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