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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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(ErSe2)2 by Materials Project

Yb(ErSe2)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 ErSe6 octahedra, edges with five ErSe6 octahedra, edges with two equivalent YbSe7 pentagonal bipyramids, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–66°. There are a spread of Yb–Se bond distances ranging from 2.97–3.13 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three equivalent ErSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with six ErSe6 octahedra, and an edgeedge with one YbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Er–Se bond distances ranging from 2.82–2.92 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three equivalent ErSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with four ErSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Er–Se bond distances ranging from 2.82–2.88 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing SeYb2Er3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Yb2+ and three Er3+ atoms to form SeYb2Er3 square pyramids that share corners with two equivalent SeYb3Er2 square pyramids, corners with two equivalent SeYb2Er3 trigonal bipyramids, edges with five SeYb2Er3 square pyramids, and edges with three equivalent SeYb2Er3 trigonal bipyramids. In the third Se2- site, Se2- is bonded to three equivalent Yb2+ and two equivalent Er3+ atoms to form a mixture of edge and corner-sharing SeYb3Er2 square pyramids. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Yb2Fe3Si5 by Materials Project

Yb2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Yb2+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Yb–Si bond distances ranging from 2.77–3.07 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six Si+2.40- atoms to form a mixture of distorted face, edge, and corner-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Si bond distances ranging from 2.35–2.39 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.36 Å) and two longer (2.62 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Yb2+, four Fe+2.67+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.51 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Yb2+, three Fe+2.67+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.73 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Yb2+ and four equivalent Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Yb3Ni19B10 by Materials Project

Yb3Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two ytterbium molecules and one Yb2Ni19B10 framework. In the Yb2Ni19B10 framework, Yb2+ is bonded in a 2-coordinate geometry to six B3- atoms. There are a spread of Yb–B bond distances ranging from 2.78–2.91 Å. There are seven inequivalent Ni+1.26+ sites. In the first Ni+1.26+ site, Ni+1.26+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.12 Å) Ni–B bond lengths. In the second Ni+1.26+ site, Ni+1.26+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.06 Å) and two longer (2.30 Å) Ni–B bond lengths. In the third Ni+1.26+ site, Ni+1.26+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.02 Å) and two longer (2.11 Å) Ni–B bond lengths. In the fourth Ni+1.26+ site, Ni+1.26+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.25 Å. In the fifth Ni+1.26+ site, Ni+1.26+ is bonded to four B3- atoms to form a mixture of distorted edge, face, and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.07–2.12 Å. In the sixth Ni+1.26+ site, Ni+1.26+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.14 Å. In the seventh Ni+1.26+ site, Ni+1.26+ is bonded to four B3- atoms to form a mixture of distorted edge, face, and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.12–2.33 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Yb2+ and eight Ni+1.26+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Yb2+, seven Ni+1.26+, and one B3- atom. The B–B bond length is 1.82 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, six Ni+1.26+, and one B3- atom. The B–B bond length is 2.01 Å.

36 MATERIALS SCIENCE↗
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Materials Data on YbCo5P3 by Materials Project

YbCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. There are a spread of Yb–P bond distances ranging from 2.76–2.83 Å. There are five inequivalent Co+1.40+ sites. In the first Co+1.40+ site, Co+1.40+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.20–2.56 Å. In the second Co+1.40+ site, Co+1.40+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.29 Å) Co–P bond lengths. In the third Co+1.40+ site, Co+1.40+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.16–2.31 Å. In the fourth Co+1.40+ site, Co+1.40+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent YbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.28 Å) Co–P bond lengths. In the fifth Co+1.40+ site, Co+1.40+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent YbP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.14–2.21 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.40+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.40+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.40+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Yb(TmS2)2 by Materials Project

Yb(TmS2)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 TmS6 octahedra, edges with five TmS6 octahedra, edges with two equivalent YbS7 pentagonal bipyramids, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–67°. There are a spread of Yb–S bond distances ranging from 2.86–2.98 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with six TmS6 octahedra, and an edgeedge with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Tm–S bond distances ranging from 2.68–2.78 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with four TmS6 octahedra, and edges with four equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Tm–S bond distances ranging from 2.67–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Yb2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing SYb2Tm3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Yb2+ and three Tm3+ atoms to form SYb2Tm3 square pyramids that share corners with two equivalent SYb3Tm2 square pyramids, corners with two equivalent SYb2Tm3 trigonal bipyramids, edges with five SYb2Tm3 square pyramids, and edges with three equivalent SYb2Tm3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Yb2+ and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing SYb3Tm2 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(YSe2)2 by Materials Project

Yb(YSe2)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 YSe6 octahedra, edges with five YSe6 octahedra, edges with two equivalent YbSe7 pentagonal bipyramids, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–66°. There are a spread of Yb–Se bond distances ranging from 2.99–3.16 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three equivalent YSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with six YSe6 octahedra, and an edgeedge with one YbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three equivalent YSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with four YSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Y–Se bond distances ranging from 2.85–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing SeYb2Y3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Yb2+ and three Y3+ atoms to form SeYb2Y3 square pyramids that share corners with two equivalent SeYb3Y2 square pyramids, corners with two equivalent SeYb2Y3 trigonal bipyramids, edges with five SeYb2Y3 square pyramids, and edges with three equivalent SeYb2Y3 trigonal bipyramids. In the third Se2- site, Se2- is bonded to three equivalent Yb2+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeYb3Y2 square pyramids. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on Yb(NdS2)2 by Materials Project

Yb(NdS2)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Yb2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.68 Å) and two longer (2.75 Å) Yb–S bond lengths. Nd3+ is bonded to five S2- atoms to form edge-sharing NdS5 square pyramids. There are a spread of Nd–S bond distances ranging from 2.71–2.95 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three equivalent Nd3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Yb2+ and two equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
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Materials Data on Yb(AlCl4)2 by Materials Project

Yb(AlCl4)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Yb(AlCl4)2 frameworks. Yb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (2.81 Å) and four longer (3.11 Å) Yb–Cl bond lengths. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Al–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Yb2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Yb2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
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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↗
DOE OSTI2020

Materials Data on YbH2 by Materials Project

YbH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Yb–H bond distances ranging from 2.19–2.56 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Yb2+ atoms to form HYb6 octahedra that share corners with twelve equivalent HYb6 octahedra, corners with twelve equivalent HYb5 trigonal bipyramids, edges with six equivalent HYb6 octahedra, faces with two equivalent HYb6 octahedra, and faces with six equivalent HYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. In the second H1- site, H1- is bonded to five equivalent Yb2+ atoms to form HYb5 trigonal bipyramids that share corners with twelve equivalent HYb6 octahedra, corners with eight equivalent HYb5 trigonal bipyramids, edges with six equivalent HYb5 trigonal bipyramids, and faces with six equivalent HYb6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5YbS8 by Materials Project

YbLa5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Yb2+ is bonded to eight S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.89 Å) and four longer (3.09 Å) Yb–S bond lengths. There are two inequivalent La+2.80+ sites. In the first La+2.80+ site, La+2.80+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent YbS8 hexagonal bipyramids, corners with six LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with two equivalent YbS8 hexagonal bipyramids, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.92–3.15 Å. In the second La+2.80+ site, La+2.80+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.09 Å) La–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Yb2+ and five La+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5Yb octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second S2- site, S2- is bonded to one Yb2+ and five La+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5Yb octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

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↗
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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↗