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DOE OSTI2020

Materials Data on YbGeAu by Materials Project

YbAuGe 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 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.18–3.32 Å. There are a spread of Yb–Ge bond distances ranging from 3.07–3.21 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.06–3.20 Å. There are a spread of Yb–Ge bond distances ranging from 3.11–3.31 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.06–3.20 Å. There are a spread of Yb–Ge bond distances ranging from 3.18–3.32 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Yb, one Au, and three Ge atoms. The Au–Au bond length is 3.15 Å. There are one shorter (2.60 Å) and two longer (2.63 Å) Au–Ge bond lengths. In the second Au site, Au is bonded in a 10-coordinate geometry to six Yb and four Ge atoms. There are a spread of Au–Ge bond distances ranging from 2.64–2.95 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to six Yb, one Au, and three equivalent Ge atoms. There are two shorter (2.63 Å) and one longer (2.65 Å) Au–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Yb, three Au, and one Ge atom. The Ge–Ge bond length is 2.70 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Yb, three equivalent Au, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Yb and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7In(CoGe3)4 by Materials Project

Yb7Co4InGe12 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 11-coordinate geometry to two equivalent Co, two equivalent In, and seven Ge atoms. Both Yb–Co bond lengths are 3.09 Å. Both Yb–In bond lengths are 3.34 Å. There are a spread of Yb–Ge bond distances ranging from 2.97–3.12 Å. In the second Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Yb–Co bond lengths are 3.36 Å. There are a spread of Yb–Ge bond distances ranging from 3.07–3.31 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Co and twelve Ge atoms. All Yb–Co bond lengths are 3.12 Å. There are eight shorter (3.01 Å) and four longer (3.17 Å) Yb–Ge bond lengths. Co is bonded in a 5-coordinate geometry to five Yb and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.37–2.44 Å. In is bonded to eight equivalent Yb and four equivalent Ge atoms to form face-sharing InYb8Ge4 cuboctahedra. All In–Ge bond lengths are 2.99 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four Yb and two equivalent Co atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, one Co, one In, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Yb, two equivalent Co, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbIn4Ni by Materials Project

YbNiIn4 crystallizes in the triclinic P1 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 two equivalent Ni and thirteen In atoms. There are one shorter (3.25 Å) and one longer (3.29 Å) Yb–Ni bond lengths. There are a spread of Yb–In bond distances ranging from 3.25–3.83 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to two equivalent Ni and thirteen In atoms. Both Yb–Ni bond lengths are 3.25 Å. There are a spread of Yb–In bond distances ranging from 3.26–3.86 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Yb and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.62–2.76 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Yb and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.62–2.77 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to three Yb, one Ni, and four In atoms. There are a spread of In–In bond distances ranging from 3.09–3.15 Å. In the second In site, In is bonded in a 12-coordinate geometry to three Yb, three Ni, and one In atom. The In–In bond length is 3.12 Å. In the third In site, In is bonded in a 2-coordinate geometry to three Yb, one Ni, and four In atoms. There are a spread of In–In bond distances ranging from 3.09–3.12 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to three Yb, three Ni, and one In atom. The In–In bond length is 3.15 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to three Yb, three Ni, and one In atom. The In–In bond length is 3.13 Å. In the sixth In site, In is bonded in a distorted q6 geometry to four Yb and six In atoms. The In–In bond length is 3.11 Å. In the seventh In site, In is bonded in a distorted q6 geometry to four Yb and six In atoms. In the eighth In site, In is bonded in a 12-coordinate geometry to three Yb, three Ni, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7In(NiGe3)4 by Materials Project

Yb7In(NiGe3)4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 11-coordinate geometry to two equivalent Ni, two equivalent In, and seven Ge atoms. Both Yb–Ni bond lengths are 3.06 Å. Both Yb–In bond lengths are 3.36 Å. There are a spread of Yb–Ge bond distances ranging from 2.98–3.12 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ge atoms. All Yb–Ni bond lengths are 3.13 Å. There are eight shorter (2.98 Å) and four longer (3.19 Å) Yb–Ge bond lengths. In the third Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Yb–Ni bond lengths are 3.36 Å. There are a spread of Yb–Ge bond distances ranging from 3.06–3.31 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 2.39–2.45 Å. In is bonded to eight equivalent Yb and four equivalent Ge atoms to form face-sharing InYb8Ge4 cuboctahedra. All In–Ge bond lengths are 3.00 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, one Ni, one In, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to five Yb, two equivalent Ni, and three Ge atoms. Both Ge–Ge bond lengths are 2.99 Å. 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 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Fe2S11 by Materials Project

Yb6Fe2S11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.74–3.34 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with four YbS6 octahedra, corners with four equivalent FeS6 octahedra, an edgeedge with one FeS6 octahedra, edges with three equivalent YbS6 octahedra, edges with two equivalent YbS7 pentagonal bipyramids, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–84°. There are a spread of Yb–S bond distances ranging from 2.74–3.08 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, and edges with six equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.71 Å) and two longer (2.82 Å) Yb–S bond lengths. In the fourth Yb+2.67+ site, Yb+2.67+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent FeS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, and edges with three equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 12–46°. There are a spread of Yb–S bond distances ranging from 2.63–2.82 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three YbS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with two equivalent FeS6 octahedra, edges with three equivalent YbS6 octahedra, and an edgeedge with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 12–52°. There are a spread of Fe–S bond distances ranging from 2.26–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Yb+2.67+ and two equivalent Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb4 tetrahedra, corners with four equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb3Fe2 square pyramids, and edges with three SYb4Fe trigonal bipyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Yb+2.67+ and two equivalent Fe3+ atoms. In the third S2- site, S2- is bonded to four Yb+2.67+ atoms to form distorted SYb4 tetrahedra that share corners with two equivalent SYb3Fe2 square pyramids, corners with two equivalent SYb4 tetrahedra, corners with eight equivalent SYb4Fe trigonal bipyramids, and edges with two equivalent SYb4Fe trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Yb+2.67+ and one Fe3+ atom to form distorted SYb4Fe trigonal bipyramids that share corners with four equivalent SYb4 tetrahedra, corners with two equivalent SYb4Fe trigonal bipyramids, edges with two equivalent SYb3Fe2 square pyramids, an edgeedge with one SYb4 tetrahedra, and edges with three equivalent SYb4Fe trigonal bipyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.67+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded to five Yb+2.67+ atoms to form distorted SYb5 trigonal bipyramids that share corners with four equivalent SYb3Fe2 square pyramids, corners with two equivalent SYb5 trigonal bipyramids, an edgeedge with one SYb3Fe2 square pyramid, and edges with five equivalent SYb5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5P7Pd9 by Materials Project

Yb5Pd9P7 crystallizes in the hexagonal P-6 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 nine Pd and six equivalent P atoms. There are three shorter (3.23 Å) and six longer (3.25 Å) Yb–Pd bond lengths. All Yb–P bond lengths are 3.00 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to nine Pd and six equivalent P atoms. There are six shorter (3.18 Å) and three longer (3.46 Å) Yb–Pd bond lengths. All Yb–P bond lengths are 3.11 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to seven Pd and five P atoms. There are a spread of Yb–Pd bond distances ranging from 3.04–3.17 Å. There are a spread of Yb–P bond distances ranging from 2.83–2.89 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Yb, four Pd, and four P atoms. There are two shorter (2.91 Å) and two longer (2.92 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.35–2.56 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to five Yb, three Pd, and four P atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.48–2.61 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to four Yb, three Pd, and four P atoms. There are a spread of Pd–P bond distances ranging from 2.35–2.88 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Yb and six Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Yb and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11Sb10 by Materials Project

Yb11Sb10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Yb+2.73+ sites. In the first Yb+2.73+ site, Yb+2.73+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.19–3.45 Å. In the second Yb+2.73+ site, Yb+2.73+ is bonded to seven Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing YbSb7 pentagonal bipyramids. There are a spread of Yb–Sb bond distances ranging from 3.16–3.55 Å. In the third Yb+2.73+ site, Yb+2.73+ is bonded to seven Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing YbSb7 pentagonal bipyramids. There are a spread of Yb–Sb bond distances ranging from 2.97–3.73 Å. In the fourth Yb+2.73+ site, Yb+2.73+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.51–3.61 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to eight Yb+2.73+ and two Sb3- atoms. There are one shorter (2.94 Å) and one longer (3.34 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.73+ atoms. In the third Sb3- site, Sb3- is bonded in a 11-coordinate geometry to seven Yb+2.73+ and four Sb3- atoms. Both Sb–Sb bond lengths are 3.03 Å. In the fourth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Yb+2.73+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.73+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Ge8 by Materials Project

Yb3Ge8 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.90–3.39 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to eleven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.03–3.54 Å. In the third Yb site, Yb is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.98–3.24 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.60 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four Yb and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.77 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to five Yb and three Ge atoms. There are one shorter (2.52 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and three Ge atoms. There are one shorter (2.53 Å) and one longer (2.54 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb and four Ge atoms. There are one shorter (2.54 Å) and one longer (2.78 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to five Yb and three Ge atoms. There are one shorter (2.50 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the seventh Ge site, Ge is bonded in a 2-coordinate geometry to four Yb and four Ge atoms. There are one shorter (2.80 Å) and one longer (2.96 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb and four Ge atoms. The Ge–Ge bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11Ge10 by Materials Project

Yb11Ge10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.94–3.71 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 2.95–3.20 Å. In the third 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 3.01–3.39 Å. In the fourth Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.24 Å) and four longer (3.26 Å) Yb–Ge bond lengths. There are five 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 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to eight Yb and one Ge atom. The Ge–Ge bond length is 2.47 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to eight Yb and one Ge atom. The Ge–Ge bond length is 2.94 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to eight Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2ZnSb2 by Materials Project

Yb2ZnSb2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with eight YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, a faceface with one YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–56°. There are a spread of Yb–Sb bond distances ranging from 3.13–3.54 Å. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with eight YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, a faceface with one YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.55 Å. In the third Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–52°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.52 Å. In the fourth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Yb–Sb bond distances ranging from 3.14–3.57 Å. In the fifth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Yb–Sb bond distances ranging from 3.10–3.30 Å. In the sixth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.36 Å. In the seventh Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.34 Å. In the eighth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.40 Å. In the ninth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.47 Å. In the tenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.41 Å. In the eleventh Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with seven YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.39 Å. In the twelfth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with seven YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Yb–Sb bond distances ranging from 3.21–3.37 Å. In the thirteenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with twelve YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Yb–Sb bond distances ranging from 3.23–3.36 Å. In the fourteenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with twelve YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with six YbSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.41 Å. In the fifteenth Yb2+ site, Yb2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.17–3.26 Å. In the sixteenth Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.19–3.59 Å. In the seventeenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with thirteen YbSb6 octahedra, edges with four YbSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with three YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.49 Å. In the eighteenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with thirteen YbSb6 octahedra, edges with four YbSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with three YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.55 Å. There are nine inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–70°. There are a spread of Zn–Sb bond distances ranging from 2.76–2.83 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Zn–Sb bond distances ranging from 2.75–2.84 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five YbSb6 octahedra, and faces with two equivalent YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Zn–Sb bond distances ranging from 2.74–2.85 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five YbSb6 octahedra, and faces with two equivalent YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 25–67°. There are a spread of Zn–Sb bond distances ranging from 2.71–2.88 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Zn–Sb bond distances ranging from 2.68–2.95 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Zn–Sb bond distances ranging from 2.68–2.95 Å. In the seventh Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 30–62°. There are a spread of Zn–Sb bond distances ranging from 2.66–2.86 Å. In the eighth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Zn–Sb bond distances ranging from 2.69–2.95 Å. In the ninth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are one shorter (2.59 Å) and two longer (2.63 Å) Zn–Sb bond lengths. There are eighteen inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Yb2+ and two equivalent Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Yb2+ and three Zn2+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and one Zn2+ atom. In the seventh Sb3- site, Sb3- is bonded to six Yb2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SbYb6Zn pentagonal bipyramids. In the eighth Sb3- site, Sb3- is bonded to six Yb2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SbYb6Zn pentagonal bipyramids. In the ninth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the tenth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the eleventh Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the twelfth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the thirteenth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Yb2+ and three Zn2+ atoms. In the fourteenth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the fifteenth Sb3- site, Sb3- is bonded in a 7-coordina

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11Bi10 by Materials Project

Yb11Bi10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.26–3.55 Å. In the second Yb site, Yb is bonded to seven Bi atoms to form a mixture of distorted face, edge, and corner-sharing YbBi7 pentagonal bipyramids. There are a spread of Yb–Bi bond distances ranging from 3.25–3.70 Å. In the third Yb site, Yb is bonded in a 9-coordinate geometry to nine Bi atoms. There are four shorter (3.56 Å) and five longer (3.71 Å) Yb–Bi bond lengths. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.05–3.85 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Yb atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Yb atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to eight Yb atoms. In the fourth Bi site, Bi is bonded in a 10-coordinate geometry to eight Yb and two Bi atoms. There are one shorter (3.18 Å) and one longer (3.31 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 11-coordinate geometry to seven Yb and four Bi atoms. Both Bi–Bi bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Sn2Au3 by Materials Project

Yb2Au3Sn2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to seven Au and six Sn atoms. There are a spread of Yb–Au bond distances ranging from 3.02–3.43 Å. There are three shorter (3.29 Å) and three longer (3.58 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded to six equivalent Au and six equivalent Sn atoms to form distorted face-sharing YbSn6Au6 cuboctahedra. All Yb–Au bond lengths are 3.26 Å. All Yb–Sn bond lengths are 3.40 Å. In the third Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight Au and six equivalent Sn atoms. There are six shorter (3.00 Å) and two longer (3.08 Å) Yb–Au bond lengths. All Yb–Sn bond lengths are 3.42 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a body-centered cubic geometry to four Yb and four Sn atoms. There are one shorter (2.89 Å) and three longer (3.00 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to six Yb and three equivalent Sn atoms. All Au–Sn bond lengths are 2.80 Å. In the third Au site, Au is bonded in a body-centered cubic geometry to four Yb and four equivalent Sn atoms. There are three shorter (2.93 Å) and one longer (3.09 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six Yb and four Au atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to six Yb and seven Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb9B5S21 by Materials Project

Yb9B5S21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, a cornercorner with one BS4 trigonal pyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.79–3.07 Å. In the second Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, a cornercorner with one YbS6 pentagonal pyramid, corners with two BS4 tetrahedra, an edgeedge with one YbS7 pentagonal bipyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.83–3.07 Å. In the third Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.02 Å. In the fourth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share a cornercorner with one YbS7 pentagonal bipyramid, a cornercorner with one YbS6 pentagonal pyramid, corners with two BS4 tetrahedra, an edgeedge with one YbS7 pentagonal bipyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.84–3.07 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Yb–S bond distances ranging from 2.74–2.92 Å. In the sixth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, a cornercorner with one BS4 trigonal pyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS6 pentagonal pyramid. There are a spread of Yb–S bond distances ranging from 2.77–3.01 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.79–2.93 Å. In the eighth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, a cornercorner with one BS4 trigonal pyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.74–3.17 Å. In the ninth Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with three YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.78–2.96 Å. In the tenth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.80–3.08 Å. In the eleventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.37 Å. In the twelfth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.13 Å. In the thirteenth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share a cornercorner with one YbS7 pentagonal bipyramid, a cornercorner with one YbS6 pentagonal pyramid, corners with two BS4 tetrahedra, an edgeedge with one YbS7 pentagonal bipyramid, and an edgeedge with one BS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.71–3.00 Å. In the fourteenth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.28 Å. In the fifteenth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.72–3.29 Å. In the sixteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.20 Å. In the seventeenth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, an edgeedge with one YbS7 pentagonal bipyramid, and an edgeedge with one BS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.72–3.06 Å. In the eighteenth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.35 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form distorted BS4 tetrahedra that share corners with two YbS7 pentagonal bipyramids and a cornercorner with one YbS6 pentagonal pyramid. There are a spread of B–S bond distances ranging from 1.86–2.01 Å. In the second B3+ site, B3+ is bonded to four S2- atoms to form distorted BS4 tetrahedra that share corners with three YbS7 pentagonal bipyramids and an edgeedge with one YbS7 pentagonal bipyramid. There are a spread of B–S bond distances ranging from 1.87–2.00 Å. In the third B3+ site, B3+ is bonded to four S2- atoms to form distorted BS4 tetrahedra that share corners with two YbS7 pentagonal bipyramids and an edgeedge with one YbS7 pentagonal bipyramid. There are a spread of B–S bond distances ranging from 1.88–1.99 Å. In the fourth B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two YbS7 pentagonal bipyramids, a cornercorner with one YbS6 pentagonal pyramid, and edges with two YbS7 pentagonal bipyramids. There is three shorter (1.95 Å) and one longer (1.96 Å) B–S bond length. In the fifth B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two YbS7 pentagonal bipyramids, an edgeedge with one YbS7 pentagonal bipyramid, and an edgeedge with one YbS6 pentagonal pyramid. There is three shorter (1.94 Å) and one longer (1.96 Å) B–S bond length. In the sixth B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with three YbS7 pentagonal bipyramids and edges with two YbS7 pentagonal bipyramids. There are a spread of B–S bond distances ranging from 1.93–1.96 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. All B–S bond lengths are 1.83 Å. In the eighth B3+ site, B3+ is bonded to four S2- atoms to form distorted BS4 trigonal pyramids that share corners with three YbS7 pentagonal bipyramids and corners with two SYb3S trigonal pyramids. There are a spread of B–S bond distances ranging from 1.84–2.54 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.83 Å) and one longer (1.84 Å) B–S bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to four S2- atoms. There are a spread of B–S bond distances ranging from 1.83–2.75 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb3+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Yb3+ and one B3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Yb3+ and one B3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one B3+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one B3+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Yb3+ and one B3+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to two Yb3+, one B3+, and one S2- atom. The S–S bond length is 2.14 Å. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Yb3+ and one B3+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one B3+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one B3+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Yb3+ and one B3+ atom. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Yb3+ and one B3+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Yb3+, one B3+, and one S2- atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one B3+ atom. In the eighteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one S2- atom. The S–S bond length is 2.03 Å. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one S2- atom. The S–S bond length is 2.03 Å. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Yb3+, one B3+, and two S2- atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-eighth S2- site, S2- is bonded to three Yb3+ and one S2- atom to form distorted SYb3S trigonal pyramids that share a cornercorner with one BS4 trigonal pyramid and an edgeedge with one SYb3S trigonal pyramid. The S–S bond length is 2.06 Å. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirtieth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Yb3+ and one B3+ atom. In the thirty-first S2- site, S2- is bonded in a distorted see-saw-like geometry to three Yb3+ and one B3+ atom. In the thirty-second S2- site, S2- is bonded to three Yb3+ and one S2- atom to form distorted SYb3S trigonal pyramids that share a cornercorner with one BS4 trigonal pyramid, a cornercorner with one SYb3B trigonal pyramid, and an edgeedge with one SYb3S trigonal pyramid. The S–S bond length is 2.06 Å. In the thirty-third S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirty-fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Yb3+ and one B3+ atom. In the thirty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to one B3+ and two S2- atoms. In the thirty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirty-ninth S2- site, S2- is bonded to three Yb3+ and one B3+ atom to form distorted corner-sharing SYb3B trigonal pyramids. In the fortieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one B3+ atom. In the forty-first S2- sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7Ni4Sn13 by Materials Project

Yb7Ni4Sn13 crystallizes in the tetragonal P4/m 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 Ni and twelve Sn atoms. All Yb–Ni bond lengths are 3.38 Å. There are eight shorter (3.25 Å) and four longer (3.42 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Yb–Ni bond lengths are 3.40 Å. There are a spread of Yb–Sn bond distances ranging from 3.17–3.49 Å. In the third Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Yb–Ni bond lengths are 3.66 Å. There are a spread of Yb–Sn bond distances ranging from 3.34–3.58 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 2.53–2.61 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Yb, two equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.88 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four Yb and two equivalent Ni atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, one Ni, and two Sn atoms. The Sn–Sn bond length is 3.20 Å. In the fourth Sn site, Sn is bonded to eight equivalent Yb and four equivalent Sn atoms to form face-sharing SnYb8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaYb3 by Materials Project

CaYb3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ca is bonded to two equivalent Ca and ten Yb atoms to form CaCa2Yb10 cuboctahedra that share corners with twelve equivalent CaCa2Yb10 cuboctahedra, edges with four equivalent CaCa2Yb10 cuboctahedra, edges with twenty YbCa4Yb8 cuboctahedra, faces with two equivalent CaCa2Yb10 cuboctahedra, and faces with sixteen YbCa4Yb8 cuboctahedra. Both Ca–Ca bond lengths are 3.79 Å. There are a spread of Ca–Yb bond distances ranging from 3.80–3.96 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Ca and eight Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with twelve equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaCa2Yb10 cuboctahedra, edges with sixteen YbCa4Yb8 cuboctahedra, faces with four equivalent CaCa2Yb10 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.79–3.96 Å. In the second Yb site, Yb is bonded to four equivalent Ca and eight Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with twelve equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaCa2Yb10 cuboctahedra, edges with sixteen YbCa4Yb8 cuboctahedra, faces with four equivalent CaCa2Yb10 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.79–3.91 Å. In the third Yb site, Yb is bonded to two equivalent Ca and ten Yb atoms to form YbCa2Yb10 cuboctahedra that share corners with twelve equivalent YbCa2Yb10 cuboctahedra, edges with four equivalent CaCa2Yb10 cuboctahedra, edges with twenty YbCa4Yb8 cuboctahedra, faces with eight equivalent CaCa2Yb10 cuboctahedra, and faces with ten YbCa4Yb8 cuboctahedra. Both Yb–Yb bond lengths are 3.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb8Ge3Sb5 by Materials Project

Yb8Ge3Sb5 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 in a 6-coordinate geometry to three Ge and four Sb atoms. There are two shorter (2.98 Å) and one longer (3.39 Å) Yb–Ge bond lengths. There are two shorter (3.16 Å) and two longer (3.22 Å) Yb–Sb bond lengths. In the second Yb site, Yb is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.10–3.73 Å. In the third Yb site, Yb is bonded to one Ge and six Sb atoms to form a mixture of distorted corner, edge, and face-sharing YbGeSb6 pentagonal bipyramids. The Yb–Ge bond length is 3.18 Å. There are a spread of Yb–Sb bond distances ranging from 3.15–3.68 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Yb atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to eight Yb atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to eight Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ge4Ru3 by Materials Project

Yb2Ru3Ge4 crystallizes in the monoclinic C2/c 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 Ru and seven Ge atoms. There are a spread of Yb–Ru bond distances ranging from 3.06–3.37 Å. There are a spread of Yb–Ge bond distances ranging from 2.89–3.28 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to two Ru and eight Ge atoms. There are one shorter (3.06 Å) and one longer (3.20 Å) Yb–Ru bond lengths. There are a spread of Yb–Ge bond distances ranging from 2.91–3.06 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to four Yb and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.49–2.55 Å. In the second Ru site, Ru is bonded in a 4-coordinate geometry to three Yb and six Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.84 Å. In the third Ru site, Ru is bonded in a 6-coordinate geometry to one Yb and six Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.77 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Yb, five Ru, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four Yb, four Ru, and two Ge atoms. There are one shorter (2.71 Å) and one longer (2.89 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 10-coordinate geometry to four Yb and four Ru atoms. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, four Ru, and two Ge atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to four Yb and four Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3W by Materials Project

Yb3W 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 W atoms to form a mixture of distorted edge, corner, and face-sharing YbYb4W4 tetrahedra. All Yb–Yb bond lengths are 3.25 Å. All Yb–W bond lengths are 3.25 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to eight equivalent Yb and six W atoms. There are four shorter (3.74 Å) and two longer (3.77 Å) Yb–W bond lengths. In the third Yb site, Yb is bonded in a 12-coordinate geometry to eight equivalent Yb and six W atoms. There are four shorter (3.74 Å) and two longer (3.77 Å) Yb–W bond lengths. There are two inequivalent W sites. In the first W site, W is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms. In the second W site, W is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.

36 MATERIALS SCIENCE↗