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DOE OSTI2020

Materials Data on Yb5(Ni2Ge5)2 by Materials Project

Yb5(Ni2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Ni and twelve Ge atoms. All Yb–Ni bond lengths are 3.19 Å. There are eight shorter (2.94 Å) and four longer (3.20 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded to four equivalent Ni and eight Ge atoms to form distorted face-sharing YbNi4Ge8 cuboctahedra. All Yb–Ni bond lengths are 3.01 Å. There are a spread of Yb–Ge bond distances ranging from 2.92–3.06 Å. In the third Yb site, Yb is bonded in a 10-coordinate geometry to four equivalent Ni and ten Ge atoms. All Yb–Ni bond lengths are 3.31 Å. There are a spread of Yb–Ge bond distances ranging from 3.15–3.28 Å. Ni is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.50 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.42 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to five Yb, two equivalent Ni, and three Ge atoms. There are one shorter (2.72 Å) and two longer (2.93 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 10-coordinate geometry to four Yb, two equivalent Ni, and four Ge atoms. Both Ge–Ge bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5(Ge5Ir2)2 by Materials Project

Yb5Ir4Ge10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Yb–Ir bond lengths are 3.23 Å. There are eight shorter (2.98 Å) and four longer (3.31 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded to four equivalent Ir and eight Ge atoms to form distorted face-sharing YbGe8Ir4 cuboctahedra. All Yb–Ir bond lengths are 3.14 Å. There are a spread of Yb–Ge bond distances ranging from 2.92–3.11 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Ir and ten Ge atoms. All Yb–Ir bond lengths are 3.33 Å. There are a spread of Yb–Ge bond distances ranging from 3.27–3.41 Å. Ir is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Yb, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Yb, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbEu by Materials Project

EuYb is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six equivalent Yb and six Eu atoms to form YbYb6Eu6 cuboctahedra that share corners with twelve YbYb6Eu6 cuboctahedra, edges with twelve YbYb6Eu6 cuboctahedra, edges with twelve EuYb6Eu6 cuboctahedra, faces with six equivalent YbYb6Eu6 cuboctahedra, and faces with twelve EuYb6Eu6 cuboctahedra. All Yb–Yb bond lengths are 3.89 Å. All Yb–Eu bond lengths are 3.91 Å. In the second Yb site, Yb is bonded to ten equivalent Yb and six Eu atoms to form YbYb10Eu6 cuboctahedra that share corners with ten EuYb6Eu6 cuboctahedra, corners with twelve YbYb6Eu6 cuboctahedra, edges with eight EuYb6Eu6 cuboctahedra, edges with sixteen YbYb6Eu6 cuboctahedra, faces with sixteen equivalent YbYb10Eu6 cuboctahedra, and faces with eighteen EuYb6Eu6 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.89–7.77 Å. All Yb–Eu bond lengths are 3.91 Å. There are three inequivalent Eu sites. In the first Eu site, Eu is bonded to six equivalent Yb and six equivalent Eu atoms to form EuYb6Eu6 cuboctahedra that share corners with twelve EuYb6Eu6 cuboctahedra, edges with twelve equivalent YbYb6Eu6 cuboctahedra, edges with twelve EuYb6Eu6 cuboctahedra, faces with six equivalent EuYb6Eu6 cuboctahedra, and faces with twelve equivalent YbYb6Eu6 cuboctahedra. All Eu–Eu bond lengths are 3.89 Å. In the second Eu site, Eu is bonded to six Yb and six equivalent Eu atoms to form EuYb6Eu6 cuboctahedra that share corners with five equivalent YbYb10Eu6 cuboctahedra, corners with twelve EuYb6Eu6 cuboctahedra, edges with ten YbYb6Eu6 cuboctahedra, edges with twelve EuYb6Eu6 cuboctahedra, faces with six equivalent EuYb6Eu6 cuboctahedra, and faces with fifteen YbYb6Eu6 cuboctahedra. All Eu–Yb bond lengths are 3.91 Å. All Eu–Eu bond lengths are 3.89 Å. In the third Eu site, Eu is bonded to six Yb and six equivalent Eu atoms to form EuYb6Eu6 cuboctahedra that share corners with five equivalent YbYb10Eu6 cuboctahedra, corners with twelve EuYb6Eu6 cuboctahedra, edges with ten YbYb6Eu6 cuboctahedra, edges with twelve EuYb6Eu6 cuboctahedra, faces with six equivalent EuYb6Eu6 cuboctahedra, and faces with fifteen YbYb6Eu6 cuboctahedra. All Eu–Eu bond lengths are 3.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCrO5 by Materials Project

YbCrO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.67 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.52 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.71 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one Cr atom. In the second O site, O is bonded in a 1-coordinate geometry to two Yb and one Cr atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cr atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Yb and one Cr atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Yb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cr atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Yb atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cr atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cr atom.

36 MATERIALS SCIENCE↗
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Materials Data on Yb5(Ni2Sn5)2 by Materials Project

Yb5Ni4Sn10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Ni and twelve Sn atoms. All Yb–Ni bond lengths are 3.46 Å. There are eight shorter (3.21 Å) and four longer (3.46 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded to four equivalent Ni and eight Sn atoms to form distorted face-sharing YbNi4Sn8 cuboctahedra. All Yb–Ni bond lengths are 3.21 Å. There are a spread of Yb–Sn bond distances ranging from 3.10–3.29 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Ni and ten Sn atoms. All Yb–Ni bond lengths are 3.61 Å. There are a spread of Yb–Sn bond distances ranging from 3.39–3.58 Å. Ni is bonded in a 10-coordinate geometry to five Yb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.67 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, two equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.80 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, two equivalent Ni, and three Sn atoms. There are one shorter (3.00 Å) and two longer (3.19 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Yb, two equivalent Ni, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5(Ge5Rh2)2 by Materials Project

Yb5Rh4Ge10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Yb–Rh bond lengths are 3.24 Å. There are eight shorter (2.98 Å) and four longer (3.31 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded to four equivalent Rh and eight Ge atoms to form face-sharing YbGe8Rh4 cuboctahedra. All Yb–Rh bond lengths are 3.09 Å. There are a spread of Yb–Ge bond distances ranging from 2.98–3.14 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Yb–Rh bond lengths are 3.37 Å. There are a spread of Yb–Ge bond distances ranging from 3.23–3.37 Å. Rh is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.41 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Yb, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Yb, two equivalent Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb14AlSb11 by Materials Project

Yb14AlSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Yb+2.14+ sites. In the first Yb+2.14+ site, Yb+2.14+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with four YbSb6 octahedra, corners with three equivalent YbSb6 pentagonal pyramids, corners with two equivalent AlSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, edges with three equivalent YbSb6 pentagonal pyramids, faces with two YbSb6 octahedra, and a faceface with one YbSb6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.26 Å. In the second Yb+2.14+ site, Yb+2.14+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eight YbSb6 octahedra, corners with two equivalent YbSb6 pentagonal pyramids, corners with two equivalent AlSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and faces with four equivalent YbSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Yb–Sb bond distances ranging from 3.13–3.38 Å. In the third Yb+2.14+ site, Yb+2.14+ is bonded to six Sb3- atoms to form distorted YbSb6 pentagonal pyramids that share corners with four YbSb6 octahedra, corners with four equivalent YbSb6 pentagonal pyramids, edges with three equivalent YbSb6 octahedra, an edgeedge with one YbSb6 pentagonal pyramid, an edgeedge with one AlSb4 tetrahedra, faces with three YbSb6 octahedra, and a faceface with one YbSb6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Yb–Sb bond distances ranging from 3.19–3.72 Å. In the fourth Yb+2.14+ site, Yb+2.14+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.17–3.77 Å. Al3+ is bonded to four equivalent Sb3- atoms to form AlSb4 tetrahedra that share corners with twelve YbSb6 octahedra and edges with four equivalent YbSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–49°. All Al–Sb bond lengths are 2.73 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven Yb+2.14+ and one Al3+ atom. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to eight Yb+2.14+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.14+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5(Co2Ge5)2 by Materials Project

Yb5Co4Ge10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Co and twelve Ge atoms. All Yb–Co bond lengths are 3.15 Å. There are eight shorter (2.96 Å) and four longer (3.13 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded to four equivalent Co and eight Ge atoms to form distorted face-sharing YbCo4Ge8 cuboctahedra. All Yb–Co bond lengths are 3.05 Å. There are a spread of Yb–Ge bond distances ranging from 2.87–3.04 Å. In the third Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Yb–Co bond lengths are 3.28 Å. There are a spread of Yb–Ge bond distances ranging from 3.15–3.34 Å. Co is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.35–2.46 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to five Yb, two equivalent Co, and three Ge atoms. There are one shorter (2.80 Å) and two longer (2.94 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Yb, two equivalent Co, and four Ge atoms. Both Ge–Ge bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Mo by Materials Project

Yb3Mo is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded to four Yb and four Mo atoms to form a mixture of distorted face, edge, and corner-sharing YbYb4Mo4 tetrahedra. All Yb–Yb bond lengths are 3.27 Å. All Yb–Mo bond lengths are 3.27 Å. In the second Yb site, Yb is bonded in a 10-coordinate geometry to eight equivalent Yb and six Mo atoms. There are two shorter (3.75 Å) and four longer (3.80 Å) Yb–Mo bond lengths. In the third Yb site, Yb is bonded in a 10-coordinate geometry to eight equivalent Yb and six Mo atoms. There are two shorter (3.75 Å) and four longer (3.80 Å) Yb–Mo bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms. In the second Mo site, Mo is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Sn5Pt3 by Materials Project

Yb2Pt3Sn5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to two equivalent Pt and six Sn atoms. Both Yb–Pt bond lengths are 3.27 Å. There are a spread of Yb–Sn bond distances ranging from 3.22–3.25 Å. In the second Yb site, Yb is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Yb–Pt bond distances ranging from 2.92–3.37 Å. There are a spread of Yb–Sn bond distances ranging from 3.18–3.44 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.76–2.91 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Yb and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.68–2.83 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Yb and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.94 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Yb and four Pt atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Yb and four Pt atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Yb and four Pt atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to four Yb, three Pt, and one Sn atom. The Sn–Sn bond length is 3.09 Å. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Yb, three equivalent Pt, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Zr3O12 by Materials Project

Zr3Yb4O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.53 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid and an edgeedge with one YbO7 hexagonal pyramid. There are a spread of Yb–O bond distances ranging from 2.21–2.30 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.58 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.60 Å. In the sixth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–O bond distances ranging from 2.32–2.45 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.59 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.61 Å. In the ninth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Yb–O bond distances ranging from 2.32–2.45 Å. In the tenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, an edgeedge with one YbO6 octahedra, and edges with two equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Yb–O bond distances ranging from 2.29–2.47 Å. In the eleventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.60 Å. In the twelfth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.54 Å. In the thirteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.76 Å. In the fourteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.60 Å. In the fifteenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–O bond distances ranging from 2.28–2.49 Å. In the sixteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.45 Å. There are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.09–2.26 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.15 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.08–2.26 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 hexagonal pyramid, a cornercorner with one YbO7 pentagonal bipyramid, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.15 Å. In the fifth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 2.11–2.25 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.33 Å. In the seventh Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 2.11–2.24 Å. In the eighth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Zr–O bond distances ranging from 2.09–2.25 Å. In the ninth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.01–2.20 Å. In the tenth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one YbO6 octahedra, edges with two equivalent YbO7 hexagonal pyramids, an edgeedge with one ZrO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Zr–O bond distances ranging from 2.11–2.24 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.26 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the sixth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with ten OYb3Zr tetrahedra and edges with two OYb2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with six OYb3Zr tetrahedra and edges with four OYb2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the ninth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with ten OYb3Zr tetrahedra and edges with three OYb2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with nine OYb3Zr tetrahedra and edges with three OYb2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with seven OYb3Zr tetrahedra and edges with five OYb2Zr2 tetrahedra. In the thirteenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the fifteenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the seventeenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OYb3Zr tetrahedra. In the eighteenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the nineteenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twentieth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the twenty-second O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the twenty-third O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OYb3Zr tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with six OYb3Zr tetrahedra and edges with four OYb2Zr2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the twenty-seventh O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Cu2Sn5 by Materials Project

Yb4Cu2Sn5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to two equivalent Cu and seven Sn atoms. Both Yb–Cu bond lengths are 3.14 Å. There are a spread of Yb–Sn bond distances ranging from 3.23–3.81 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Cu and eight Sn atoms. All Yb–Cu bond lengths are 3.07 Å. There are a spread of Yb–Sn bond distances ranging from 3.24–3.45 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.28–3.59 Å. Cu is bonded in a 9-coordinate geometry to four Yb and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.68–2.80 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Yb, one Cu, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, three equivalent Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to six Yb, two equivalent Cu, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb8In3 by Materials Project

Yb8In3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted trigonal non-coplanar geometry to three In atoms. There are a spread of Yb–In bond distances ranging from 3.33–3.42 Å. In the second Yb site, Yb is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Yb–In bond distances ranging from 3.26–3.54 Å. In the third Yb site, Yb is bonded to four In atoms to form distorted corner-sharing YbIn4 tetrahedra. There are one shorter (3.28 Å) and three longer (3.48 Å) Yb–In bond lengths. In the fourth Yb site, Yb is bonded in a 4-coordinate geometry to four In atoms. There are one shorter (3.23 Å) and three longer (3.45 Å) Yb–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a distorted q6 geometry to ten Yb atoms. In the second In site, In is bonded in a distorted q6 geometry to ten Yb atoms. In the third In site, In is bonded in a body-centered cubic geometry to eight Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb16S29 by Materials Project

Yb16S29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of distorted face, edge, and corner-sharing YbS6 square pyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Yb–S bond distances ranging from 2.77–3.33 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S+1.66- atoms. There are a spread of Yb–S bond distances ranging from 2.79–3.30 Å. In the third Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of distorted face, edge, and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Yb–S bond distances ranging from 2.77–3.22 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form distorted YbS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with two equivalent YbS6 square pyramids, edges with five YbS6 octahedra, an edgeedge with one YbS5 square pyramid, and a faceface with one YbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Yb–S bond distances ranging from 2.76–3.13 Å. In the fifth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form distorted YbS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with two equivalent YbS5 square pyramids, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–S bond distances ranging from 2.76–3.10 Å. In the sixth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of distorted edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Yb–S bond distances ranging from 2.74–3.11 Å. In the seventh Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form YbS6 octahedra that share corners with four YbS6 octahedra, edges with six YbS6 octahedra, and an edgeedge with one YbS5 square pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Yb–S bond distances ranging from 2.77–3.04 Å. In the eighth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Yb–S bond distances ranging from 2.76–3.08 Å. In the ninth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form distorted YbS6 octahedra that share corners with two equivalent YbS6 octahedra, edges with seven YbS6 octahedra, and an edgeedge with one YbS5 square pyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of Yb–S bond distances ranging from 2.77–3.26 Å. In the tenth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of distorted edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–S bond distances ranging from 2.78–3.16 Å. In the eleventh Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–S bond distances ranging from 2.79–3.04 Å. In the twelfth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–S bond distances ranging from 2.78–3.19 Å. In the thirteenth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form YbS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with two equivalent YbS5 square pyramids, edges with five YbS6 octahedra, and an edgeedge with one YbS6 square pyramid. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Yb–S bond distances ranging from 2.76–3.05 Å. In the fourteenth Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to seven S+1.66- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.33 Å. In the fifteenth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form distorted YbS6 octahedra that share corners with four YbS6 octahedra, edges with four YbS6 octahedra, an edgeedge with one YbS5 square pyramid, and a faceface with one YbS6 square pyramid. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Yb–S bond distances ranging from 2.77–3.10 Å. In the sixteenth Yb3+ site, Yb3+ is bonded to five S+1.66- atoms to form a mixture of edge and corner-sharing YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Yb–S bond distances ranging from 2.75–2.78 Å. There are twenty-nine inequivalent S+1.66- sites. In the first S+1.66- site, S+1.66- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two S+1.66- atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) S–S bond length. In the second S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to two Yb3+ and one S+1.66- atom. In the third S+1.66- site, S+1.66- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two S+1.66- atoms. There are one shorter (2.01 Å) and one longer (2.11 Å) S–S bond lengths. In the fourth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the fifth S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to two Yb3+ and one S+1.66- atom. In the sixth S+1.66- site, S+1.66- is bonded in a 2-coordinate geometry to one Yb3+ and two S+1.66- atoms. The S–S bond length is 2.15 Å. In the seventh S+1.66- site, S+1.66- is bonded in a distorted L-shaped geometry to one Yb3+ and one S+1.66- atom. The S–S bond length is 1.94 Å. In the eighth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the ninth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the tenth S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to two Yb3+ and one S+1.66- atom. The S–S bond length is 2.00 Å. In the eleventh S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twelfth S+1.66- site, S+1.66- is bonded in a distorted L-shaped geometry to one Yb3+ and one S+1.66- atom. The S–S bond length is 1.98 Å. In the thirteenth S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to one Yb3+ and two S+1.66- atoms. The S–S bond length is 1.96 Å. In the fourteenth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the fifteenth S+1.66- site, S+1.66- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two S+1.66- atoms. In the sixteenth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the seventeenth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the eighteenth S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to two Yb3+ and one S+1.66- atom. In the nineteenth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twentieth S+1.66- site, S+1.66- is bonded in an L-shaped geometry to one Yb3+ and one S+1.66- atom. In the twenty-first S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-second S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-third S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-fourth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-fifth S+1.66- site, S+1.66- is bonded in an L-shaped geometry to one Yb3+ and one S+1.66- atom. In the twenty-sixth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-seventh S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-eighth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-ninth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5P12Ir19 by Materials Project

Yb5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to nine Ir and six equivalent P atoms. There are a spread of Yb–Ir bond distances ranging from 3.12–3.17 Å. All Yb–P bond lengths are 2.96 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Yb–Ir bond distances ranging from 3.04–3.41 Å. There are a spread of Yb–P bond distances ranging from 2.97–3.04 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.84–2.99 Å. There are one shorter (2.29 Å) and four longer (2.87 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent P atoms. All Ir–P bond lengths are 2.28 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three Yb, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–2.83 Å. There are a spread of Ir–P bond distances ranging from 2.38–2.44 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Yb, six Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.37–2.41 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Yb, five Ir, and four P atoms. The Ir–Ir bond length is 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.27–2.61 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Yb and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2B6Rh by Materials Project

Yb2RhB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to three equivalent Rh and fourteen B atoms. There are a spread of Yb–Rh bond distances ranging from 3.05–3.16 Å. There are a spread of Yb–B bond distances ranging from 2.75–2.87 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to two equivalent Rh and twelve B atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Yb–Rh bond lengths. There are a spread of Yb–B bond distances ranging from 2.57–2.61 Å. Rh is bonded in a 12-coordinate geometry to five Yb and ten B atoms. There are a spread of Rh–B bond distances ranging from 2.35–2.40 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Yb and three B atoms. There is one shorter (1.81 Å) and two longer (1.86 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Yb, two equivalent Rh, and three B atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Yb, two equivalent Rh, and three B atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Yb, two equivalent Rh, and three B atoms. The B–B bond length is 1.86 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four Yb, two equivalent Rh, and three B atoms. The B–B bond length is 1.79 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Yb, two equivalent Rh, and three B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbO2 by Materials Project

YbO2 is Baddeleyite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.36 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.35 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.35 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Yb atoms to form a mixture of corner and edge-sharing OYb4 tetrahedra. In the second O site, O is bonded to four Yb atoms to form a mixture of corner and edge-sharing OYb4 tetrahedra. In the third O site, O is bonded to four Yb atoms to form a mixture of corner and edge-sharing OYb4 tetrahedra. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Yb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Yb atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5P12Ru19 by Materials Project

Yb5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Yb–Ru bond distances ranging from 3.04–3.34 Å. There are four shorter (3.04 Å) and two longer (3.09 Å) Yb–P bond lengths. In the second Yb site, Yb is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are three shorter (3.11 Å) and six longer (3.13 Å) Yb–Ru bond lengths. All Yb–P bond lengths are 2.98 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent P atoms. All Ru–P bond lengths are 2.30 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.82 Å) and four longer (2.88 Å) Ru–Ru bond lengths. There are one shorter (2.26 Å) and four longer (2.79 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.82 Å. There are two shorter (2.29 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Yb, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.80 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.39 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Yb, five Ru, and four P atoms. The Ru–Ru bond length is 2.72 Å. There are a spread of Ru–P bond distances ranging from 2.30–2.50 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Yb and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ru atoms.

36 MATERIALS SCIENCE↗