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DOE OSTI2020

Materials Data on YbCdAg by Materials Project

YbAgCd crystallizes in the orthorhombic Amm2 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 five Ag and seven Cd atoms. There are a spread of Yb–Ag bond distances ranging from 3.26–3.46 Å. There are a spread of Yb–Cd bond distances ranging from 3.29–3.51 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to seven Ag and five Cd atoms. There are a spread of Yb–Ag bond distances ranging from 3.40–3.48 Å. There are a spread of Yb–Cd bond distances ranging from 3.39–3.43 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six Yb, four Ag, and two equivalent Cd atoms to form distorted AgYb6Cd2Ag4 cuboctahedra that share corners with eight AgYb6Cd2Ag4 cuboctahedra, corners with ten CdYb6Cd4Ag2 cuboctahedra, edges with two equivalent AgYb6Cd2Ag4 cuboctahedra, edges with four equivalent CdYb6Cd4Ag2 cuboctahedra, faces with eight CdYb6Cd4Ag2 cuboctahedra, and faces with ten AgYb6Cd2Ag4 cuboctahedra. There are three shorter (2.90 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are one shorter (2.91 Å) and one longer (3.00 Å) Ag–Cd bond lengths. In the second Ag site, Ag is bonded to six Yb, two equivalent Ag, and four Cd atoms to form AgYb6Cd4Ag2 cuboctahedra that share corners with four equivalent AgYb6Cd2Ag4 cuboctahedra, corners with eight CdYb6Cd4Ag2 cuboctahedra, edges with six equivalent AgYb6Cd4Ag2 cuboctahedra, faces with eight AgYb6Cd2Ag4 cuboctahedra, and faces with twelve CdYb6Cd4Ag2 cuboctahedra. There are a spread of Ag–Cd bond distances ranging from 2.87–2.93 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six Yb, two equivalent Ag, and four equivalent Cd atoms to form distorted CdYb6Cd4Ag2 cuboctahedra that share corners with six CdYb6Cd4Ag2 cuboctahedra, corners with twelve AgYb6Cd2Ag4 cuboctahedra, edges with six CdYb6Ag6 cuboctahedra, faces with eight equivalent CdYb6Cd4Ag2 cuboctahedra, and faces with ten AgYb6Cd2Ag4 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.99 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to six Yb, two equivalent Ag, and four Cd atoms to form distorted CdYb6Cd4Ag2 cuboctahedra that share corners with eight CdYb6Cd4Ag2 cuboctahedra, corners with ten AgYb6Cd2Ag4 cuboctahedra, edges with two equivalent CdYb6Cd4Ag2 cuboctahedra, edges with four equivalent AgYb6Cd2Ag4 cuboctahedra, faces with eight AgYb6Cd2Ag4 cuboctahedra, and faces with ten CdYb6Cd4Ag2 cuboctahedra. There are one shorter (2.94 Å) and one longer (3.00 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to six Yb and six Ag atoms to form CdYb6Ag6 cuboctahedra that share corners with four equivalent AgYb6Cd4Ag2 cuboctahedra, corners with fourteen CdYb6Cd4Ag2 cuboctahedra, edges with six CdYb6Ag6 cuboctahedra, faces with four equivalent CdYb6Cd4Ag2 cuboctahedra, and faces with fourteen AgYb6Cd2Ag4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3O4 by Materials Project

Yb3O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.58 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.60 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.21–2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Yb+2.67+ atoms to form distorted OYb5 square pyramids that share corners with three equivalent OYb6 octahedra, corners with six equivalent OYb5 trigonal bipyramids, edges with three equivalent OYb6 octahedra, edges with two equivalent OYb5 square pyramids, and edges with six OYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–29°. In the second O2- site, O2- is bonded to six Yb+2.67+ atoms to form distorted OYb6 octahedra that share corners with three equivalent OYb5 square pyramids, corners with nine OYb5 trigonal bipyramids, edges with four equivalent OYb6 octahedra, edges with three equivalent OYb5 square pyramids, edges with three equivalent OYb5 trigonal bipyramids, and a faceface with one OYb5 trigonal bipyramid. In the third O2- site, O2- is bonded to five Yb+2.67+ atoms to form distorted OYb5 trigonal bipyramids that share corners with five equivalent OYb6 octahedra, corners with seven OYb5 trigonal bipyramids, edges with three equivalent OYb6 octahedra, edges with four equivalent OYb5 square pyramids, and edges with two equivalent OYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–50°. In the fourth O2- site, O2- is bonded to five Yb+2.67+ atoms to form distorted OYb5 trigonal bipyramids that share corners with four equivalent OYb6 octahedra, corners with six equivalent OYb5 square pyramids, corners with three equivalent OYb5 trigonal bipyramids, edges with two equivalent OYb5 square pyramids, edges with six OYb5 trigonal bipyramids, and a faceface with one OYb6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2CdPd3 by Materials Project

Yb2Pd3Cd is Heusler-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.89 Å) and six longer (2.93 Å) Yb–Pd bond lengths. In the second Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.83–3.09 Å. In the third Yb site, Yb is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.95 Å) and six longer (2.96 Å) Yb–Pd bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Yb and four equivalent Cd atoms. There are one shorter (2.86 Å) and three longer (2.96 Å) Pd–Cd bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to seven Yb and one Cd atom. The Pd–Cd bond length is 2.90 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to five Yb and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.94 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to seven Yb and one Cd atom. The Pd–Cd bond length is 2.90 Å. Cd is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2CO7 by Materials Project

Yb2CO7 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 2.30–2.78 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 2.28–2.56 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.30 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Yb atoms. In the second O site, O is bonded in a water-like geometry to one Yb and one C atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Yb atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Yb atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Yb and one C atom. In the seventh O site, O is bonded in a 2-coordinate geometry to three Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAgSn by Materials Project

YbAgSn crystallizes in the hexagonal P-6m2 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 six equivalent Ag and six equivalent Sn atoms. All Yb–Ag bond lengths are 3.49 Å. All Yb–Sn bond lengths are 3.20 Å. In the second Yb site, Yb is bonded to six Ag and six Sn atoms to form a mixture of distorted edge and face-sharing YbAg6Sn6 cuboctahedra. There are three shorter (3.16 Å) and three longer (3.33 Å) Yb–Ag bond lengths. There are three shorter (3.33 Å) and three longer (3.45 Å) Yb–Sn bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Yb and four Sn atoms. There are three shorter (2.83 Å) and one longer (3.33 Å) Ag–Sn bond lengths. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Sn atoms. All Ag–Sn bond lengths are 2.78 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Yb, three equivalent Ag, and one Sn atom. The Sn–Sn bond length is 3.17 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to six equivalent Yb and five Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Cu4As3 by Materials Project

Yb2Cu4As3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded to five As3- atoms to form distorted YbAs5 square pyramids that share corners with six YbAs6 pentagonal pyramids, corners with ten CuAs4 tetrahedra, edges with two equivalent YbAs6 pentagonal pyramids, edges with two equivalent YbAs5 square pyramids, and edges with eight CuAs4 tetrahedra. There are one shorter (2.81 Å) and four longer (2.90 Å) Yb–As bond lengths. In the second Yb+2.50+ site, Yb+2.50+ is bonded to six As3- atoms to form distorted YbAs6 pentagonal pyramids that share corners with four equivalent YbAs6 pentagonal pyramids, corners with two equivalent YbAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with two equivalent YbAs6 pentagonal pyramids, edges with eight CuAs4 tetrahedra, and faces with two equivalent YbAs6 pentagonal pyramids. There are two shorter (3.02 Å) and four longer (3.17 Å) Yb–As bond lengths. In the third Yb+2.50+ site, Yb+2.50+ is bonded to six equivalent As3- atoms to form distorted YbAs6 pentagonal pyramids that share corners with six equivalent YbAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with three equivalent YbAs5 square pyramids, edges with nine CuAs4 tetrahedra, and faces with two equivalent YbAs6 pentagonal pyramids. All Yb–As bond lengths are 3.06 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with two equivalent YbAs6 pentagonal pyramids, corners with two equivalent YbAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with three YbAs6 pentagonal pyramids, edges with two equivalent YbAs5 square pyramids, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.48–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with four YbAs6 pentagonal pyramids, corners with three equivalent YbAs5 square pyramids, corners with eight CuAs4 tetrahedra, edges with three YbAs6 pentagonal pyramids, an edgeedge with one YbAs5 square pyramid, and edges with four CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.40–2.54 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.34 Å. In the fourth Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with eight YbAs6 pentagonal pyramids, corners with six CuAs4 tetrahedra, edges with two equivalent YbAs6 pentagonal pyramids, edges with two equivalent YbAs5 square pyramids, and edges with four equivalent CuAs4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.55 Å) Cu–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Yb+2.50+ and five Cu1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three Yb+2.50+ and six Cu1+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to four Yb+2.50+ and five Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Cu6Sn5 by Materials Project

Yb3Cu6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Cu and eight equivalent Sn atoms to form distorted YbCu4Sn8 cuboctahedra that share edges with two equivalent SnYb4Cu8 cuboctahedra and faces with two equivalent YbCu4Sn8 cuboctahedra. All Yb–Cu bond lengths are 3.15 Å. All Yb–Sn bond lengths are 3.46 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six Cu and eight Sn atoms. There are two shorter (3.06 Å) and four longer (3.22 Å) Yb–Cu bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.21–3.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Yb, four equivalent Cu, and four Sn atoms. All Cu–Cu bond lengths are 2.66 Å. There are two shorter (2.67 Å) and two longer (2.92 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three Yb, two equivalent Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.63–2.76 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, four Cu, and one Sn atom. The Sn–Sn bond length is 3.04 Å. In the second Sn site, Sn is bonded to four equivalent Yb and eight Cu atoms to form SnYb4Cu8 cuboctahedra that share edges with two equivalent YbCu4Sn8 cuboctahedra and faces with two equivalent SnYb4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Si4 by Materials Project

Yb5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Yb–Si bond distances ranging from 2.97–3.12 Å. In the second Yb site, Yb is bonded to six Si atoms to form a mixture of distorted corner, edge, and face-sharing YbSi6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of Yb–Si bond distances ranging from 3.10–3.26 Å. In the third Yb site, Yb is bonded to six Si atoms to form a mixture of distorted corner and face-sharing YbSi6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Yb–Si bond distances ranging from 3.01–3.34 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Yb and one Si atom. The Si–Si bond length is 2.37 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Yb and one Si atom. The Si–Si bond length is 2.38 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Yb and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYbPb by Materials Project

LiYbPb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to three equivalent Yb and four Pb atoms. All Li–Yb bond lengths are 3.23 Å. There are three shorter (2.90 Å) and one longer (3.32 Å) Li–Pb bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to six equivalent Yb and three equivalent Pb atoms. All Li–Yb bond lengths are 3.39 Å. All Li–Pb bond lengths are 2.86 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to six Li and six Pb atoms. There are three shorter (3.39 Å) and three longer (3.46 Å) Yb–Pb bond lengths. In the second Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Yb–Pb bond lengths are 3.32 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 3-coordinate geometry to three equivalent Li and six Yb atoms. In the second Pb site, Pb is bonded in a 3-coordinate geometry to five Li and six equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Ge4 by Materials Project

Yb5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.97–3.14 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.08–3.70 Å. In the third Yb site, Yb is bonded to six Ge atoms to form distorted corner-sharing YbGe6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Yb–Ge bond distances ranging from 2.97–3.32 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Yb and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Yb and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Yb and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Mn2Sn5 by Materials Project

Yb4Mn2Sn5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 11-coordinate geometry to three equivalent Mn and eight Sn atoms. There are one shorter (3.23 Å) and two longer (3.47 Å) Yb–Mn bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.29–3.56 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to one Mn and seven Sn atoms. The Yb–Mn bond length is 3.48 Å. There are a spread of Yb–Sn bond distances ranging from 3.15–3.55 Å. Mn is bonded in a 4-coordinate geometry to four Yb and four Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.70–2.73 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, one Mn, and two Sn atoms. There are one shorter (2.87 Å) and one longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to five Yb, three equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.25 Å. In the third Sn site, Sn is bonded to eight Yb and four Sn atoms to form face-sharing SnYb8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5(AlSb3)2 by Materials Project

Yb5(AlSb3)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Yb+2.40+ sites. In the first Yb+2.40+ site, Yb+2.40+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with nine YbSb6 octahedra, corners with four equivalent AlSb4 tetrahedra, edges with two YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with two equivalent AlSb4 tetrahedra, faces with two YbSb6 octahedra, and faces with three equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.47 Å. In the second Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with five equivalent YbSb7 pentagonal bipyramids, corners with four equivalent AlSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, an edgeedge with one YbSb7 pentagonal bipyramid, edges with two equivalent AlSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and a faceface with one YbSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.25 Å. In the third Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with four equivalent YbSb6 octahedra, corners with eight equivalent YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with four equivalent AlSb4 tetrahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–40°. There are two shorter (3.14 Å) and four longer (3.16 Å) Yb–Sb bond lengths. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with four equivalent YbSb6 octahedra, corners with four equivalent YbSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, edges with four YbSb6 octahedra, and edges with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Al–Sb bond distances ranging from 2.70–2.83 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb+2.40+, one Al3+, and one Sb3- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to four Yb+2.40+ and two equivalent Al3+ atoms. In the third Sb3- site, Sb3- is bonded to six Yb+2.40+ and one Al3+ atom to form a mixture of distorted edge, face, and corner-sharing SbYb6Al pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Au4 by Materials Project

Yb5Au4 crystallizes in the orthorhombic Pnma 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 Au atoms. There are a spread of Yb–Au bond distances ranging from 3.08–3.71 Å. In the second Yb site, Yb is bonded to six Au atoms to form a mixture of distorted edge, face, and corner-sharing YbAu6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Yb–Au bond distances ranging from 2.96–3.08 Å. In the third Yb site, Yb is bonded to six Au atoms to form a mixture of face and corner-sharing YbAu6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Yb–Au bond distances ranging from 2.99–3.19 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to eight Yb and one Au atom. The Au–Au bond length is 2.92 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to eight Yb and one Au atom. In the third Au site, Au is bonded in a 7-coordinate geometry to eight Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbNiGe2 by Materials Project

YbNiGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to four equivalent Ni and ten Ge atoms. All Yb–Ni bond lengths are 3.14 Å. There are a spread of Yb–Ge bond distances ranging from 3.16–3.34 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to six equivalent Ni and nine Ge atoms. There are four shorter (3.13 Å) and two longer (3.14 Å) Yb–Ni bond lengths. There are a spread of Yb–Ge bond distances ranging from 2.91–3.26 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 2.39–2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Yb, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Yb and two equivalent Ni atoms. In the third 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 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5(InSb3)2 by Materials Project

Yb5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Yb+2.40+ sites. In the first Yb+2.40+ site, Yb+2.40+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with nine YbSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two YbSb6 octahedra, and faces with three equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Yb–Sb bond distances ranging from 3.25–3.58 Å. In the second Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with five equivalent YbSb7 pentagonal bipyramids, corners with four equivalent InSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, an edgeedge with one YbSb7 pentagonal bipyramid, edges with two equivalent InSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and a faceface with one YbSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.26 Å. In the third Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with four equivalent YbSb6 octahedra, corners with eight equivalent YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–47°. There are two shorter (3.19 Å) and four longer (3.20 Å) Yb–Sb bond lengths. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with four equivalent YbSb6 octahedra, corners with four equivalent YbSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four YbSb6 octahedra, and edges with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of In–Sb bond distances ranging from 2.86–2.96 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb+2.40+, one In3+, and one Sb3- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to four Yb+2.40+ and two equivalent In3+ atoms. In the third Sb3- site, Sb3- is bonded to six Yb+2.40+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbYb6In pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4MgPd by Materials Project

MgYb4Pd crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Yb atoms to form a mixture of corner and face-sharing MgYb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Yb bond distances ranging from 3.49–3.72 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Pd atoms. Both Yb–Pd bond lengths are 3.58 Å. In the second Yb site, Yb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Pd atoms. Both Yb–Pd bond lengths are 2.93 Å. In the third Yb site, Yb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Pd atoms. All Yb–Pd bond lengths are 2.94 Å. Pd is bonded in a 6-coordinate geometry to nine Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11(Ni10C)6 by Materials Project

Yb11Ni60C6 crystallizes in the cubic Im-3m 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 fifteen Ni atoms. There are a spread of Yb–Ni bond distances ranging from 2.77–2.95 Å. In the second Yb site, Yb is bonded in a distorted linear geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.08 Å) and eight longer (3.24 Å) Yb–Ni bond lengths. Both Yb–C bond lengths are 2.58 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Yb and one C atom. The Ni–C bond length is 1.83 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Yb and twelve Ni atoms. There are four shorter (2.59 Å) and eight longer (2.61 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Yb, five Ni, and one C atom. There are two shorter (2.44 Å) and two longer (2.48 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.86 Å. In the fourth Ni site, Ni is bonded to three Yb and nine Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiYb3Ni9 cuboctahedra. There are one shorter (2.30 Å) and two longer (2.34 Å) Ni–Ni bond lengths. C is bonded in a 6-coordinate geometry to one Yb and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Mg by Materials Project

MgYb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven Yb atoms. Both Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Yb bond distances ranging from 3.46–3.69 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form a mixture of distorted edge, face, and corner-sharing YbYb10Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.77–3.94 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Mg and eight Yb atoms. There are one shorter (3.77 Å) and two longer (3.79 Å) Yb–Yb bond lengths.

36 MATERIALS SCIENCE↗