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DOE OSTI2020

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 YbNiAs by Materials Project

YbNiAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six equivalent As3- atoms to form a mixture of distorted corner, edge, and face-sharing YbAs6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All Yb–As bond lengths are 3.07 Å. In the second Yb2+ site, Yb2+ is bonded to six equivalent As3- atoms to form a mixture of corner, edge, and face-sharing YbAs6 octahedra. All Yb–As bond lengths are 3.08 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.31 Å. As3- is bonded in a 3-coordinate geometry to six Yb2+ and three equivalent Ni1+ atoms.

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 BaYbFe4O7 by Materials Project

BaYbFe4O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve FeO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.45 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to four Fe+2.50+ atoms.

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Materials Data on Yb(SbS2)2 by Materials Project

Yb(SbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.89–2.99 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted edge-sharing SbS6 octahedra. There are a spread of Sb–S bond distances ranging from 2.52–3.25 Å. In the second Sb3+ site, Sb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sb–S bond distances ranging from 2.64–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Yb2+ and four Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb2+ and three Sb3+ atoms. In the third S2- site, S2- is bonded to two equivalent Yb2+ and three equivalent Sb3+ atoms to form distorted edge-sharing SYb2Sb3 square pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Yb2+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Yb(BiS2)2 by Materials Project

Yb(BiS2)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 four equivalent BiS6 octahedra, corners with four equivalent BiS7 pentagonal bipyramids, edges with three equivalent BiS6 octahedra, edges with three equivalent BiS7 pentagonal bipyramids, a faceface with one BiS7 pentagonal bipyramid, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–71°. There are a spread of Yb–S bond distances ranging from 2.90–3.03 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent BiS7 pentagonal bipyramids, corners with four equivalent YbS7 pentagonal bipyramids, edges with four equivalent BiS6 octahedra, edges with two equivalent BiS7 pentagonal bipyramids, and edges with three equivalent YbS7 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.68–3.08 Å. In the second Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with three equivalent BiS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with two equivalent BiS6 octahedra, edges with three equivalent YbS7 pentagonal bipyramids, edges with four equivalent BiS7 pentagonal bipyramids, and a faceface with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Bi–S bond distances ranging from 2.81–3.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Yb2+ and four Bi3+ atoms to form distorted SYb2Bi4 octahedra that share corners with four equivalent SYb2Bi3 square pyramids, corners with three equivalent SYbBi3 trigonal pyramids, edges with four equivalent SYb2Bi4 octahedra, edges with three equivalent SYbBi3 trigonal pyramids, and a faceface with one SYb2Bi3 square pyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb2+ and three Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent Yb2+ and three equivalent Bi3+ atoms to form distorted SYb2Bi3 square pyramids that share corners with four equivalent SYb2Bi4 octahedra, corners with five equivalent SYbBi3 trigonal pyramids, edges with four equivalent SYb2Bi3 square pyramids, and a faceface with one SYb2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. In the fourth S2- site, S2- is bonded to one Yb2+ and three Bi3+ atoms to form distorted SYbBi3 trigonal pyramids that share corners with three equivalent SYb2Bi4 octahedra, corners with five equivalent SYb2Bi3 square pyramids, corners with two equivalent SYbBi3 trigonal pyramids, and edges with three equivalent SYb2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 5–36°.

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Materials Data on Yb4NiB13 by Materials Project

Yb4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Yb2+ is bonded in a 12-coordinate geometry to one Ni1+ and fifteen B+0.69- atoms. The Yb–Ni bond length is 2.65 Å. There are a spread of Yb–B bond distances ranging from 2.57–2.88 Å. Ni1+ is bonded to four equivalent Yb2+ and eight equivalent B+0.69- atoms to form distorted NiYb4B8 cuboctahedra that share corners with four equivalent BYb4B8 cuboctahedra and faces with two equivalent BYb4B8 cuboctahedra. All Ni–B bond lengths are 2.19 Å. There are three inequivalent B+0.69- sites. In the first B+0.69- site, B+0.69- is bonded to four equivalent Yb2+ and eight equivalent B+0.69- atoms to form BYb4B8 cuboctahedra that share corners with four equivalent NiYb4B8 cuboctahedra and faces with two equivalent NiYb4B8 cuboctahedra. All B–B bond lengths are 2.03 Å. In the second B+0.69- site, B+0.69- is bonded in a 3-coordinate geometry to six equivalent Yb2+ and three B+0.69- atoms. There is two shorter (1.82 Å) and one longer (1.91 Å) B–B bond length. In the third B+0.69- site, B+0.69- is bonded in a 9-coordinate geometry to four equivalent Yb2+, one Ni1+, and four B+0.69- atoms. Both B–B bond lengths are 1.79 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Yb(FeO2)2 by Materials Project

YbFe2O4 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent FeO5 trigonal bipyramids and edges with six equivalent YbO6 octahedra. All Yb–O bond lengths are 2.32 Å. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 1.82–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Yb2+ and one Fe3+ atom to form distorted OYb3Fe tetrahedra that share corners with thirteen OFe4 tetrahedra and edges with three equivalent OYb3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Yb2+ and one Fe3+ atom to form distorted OYb3Fe tetrahedra that share corners with thirteen OFe4 tetrahedra and edges with three equivalent OYb3Fe tetrahedra. The O–Fe bond length is 1.82 Å. In the fourth O2- site, O2- is bonded to three equivalent Yb2+ and one Fe3+ atom to form distorted OYb3Fe tetrahedra that share corners with thirteen OFe4 tetrahedra and edges with three equivalent OYb3Fe tetrahedra. All O–Yb bond lengths are 2.32 Å. The O–Fe bond length is 1.82 Å.

36 MATERIALS SCIENCE↗
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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 Yb4Mg4Fe3H22 by Materials Project

Yb4Mg4Fe3H22 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Mg2+ is bonded in a 1-coordinate geometry to four H1- atoms. There is one shorter (1.84 Å) and three longer (2.02 Å) Mg–H bond length. Yb2+ is bonded in a 12-coordinate geometry to twelve H1- atoms. There are a spread of Yb–H bond distances ranging from 2.36–2.71 Å. Fe2+ is bonded in an octahedral geometry to six H1- atoms. All Fe–H bond lengths are 1.58 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Yb2+ and one Fe2+ atom. In the second H1- site, H1- is bonded in a distorted T-shaped geometry to two equivalent Mg2+, two equivalent Yb2+, and one Fe2+ atom. In the third H1- site, H1- is bonded to one Mg2+ and three equivalent Yb2+ atoms to form distorted edge-sharing HYb3Mg tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on YbB4O7 by Materials Project

YbB4O7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Yb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.58 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ 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°.

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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.

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↗