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DOE OSTI2020

Materials Data on Yb6H20N8O49 by Materials Project

Yb6N6H20O43(NO3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two nitric acid molecules and one Yb6N6H20O43 ribbon oriented in the (0, 1, 0) direction. In the Yb6N6H20O43 ribbon, there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.61 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.75 Å. In the third 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 2.32–2.53 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.27 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Yb atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Yb and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three Yb and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Yb and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Yb and one H atom. In the sixth O site, O is bonded in a water-like geometry to one Yb and two H atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one Yb and one H atom. In the eighth O site, O is bonded in a single-bond geometry to one Yb and one H atom. In the ninth O site, O is bonded in a single-bond geometry to one Yb and one H atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.31 Å) O–O bond length. In the eleventh O site, O is bonded in a water-like geometry to one Yb and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two H atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Yb and one N atom. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one N and one H atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Yb and one N atom. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Yb and one N atom. In the nineteenth O site, O is bonded in a single-bond geometry to one N atom. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the twenty-first O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the twenty-second O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Cl2O13 by Materials Project

Yb4O13Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two OYb3O tetrahedra and a cornercorner with one OYb3O trigonal pyramid. There are a spread of Yb–O bond distances ranging from 2.29–2.43 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 2.25–2.52 Å. In the third 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 2.30–2.65 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.26–3.06 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded to three Yb and one Cl atom to form OYb3Cl trigonal pyramids that share corners with two OYb3O tetrahedra, corners with three OYb3Cl trigonal pyramids, and edges with two OYb3O tetrahedra. The O–Cl bond length is 1.89 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Yb and one Cl atom. The O–Cl bond length is 1.59 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.35 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Yb atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. In the eighth O site, O is bonded to three Yb and one O atom to form distorted OYb3O trigonal pyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with four OYb3O tetrahedra, and a cornercorner with one OYb3Cl trigonal pyramid. The O–O bond length is 1.44 Å. In the ninth O site, O is bonded to three Yb and one O atom to form distorted OYb3O tetrahedra that share a cornercorner with one YbO7 pentagonal bipyramid, corners with three OYb3Cl trigonal pyramids, an edgeedge with one OYb3Cl trigonal pyramid, and a faceface with one OYb3O tetrahedra. The O–O bond length is 1.45 Å. In the tenth O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. In the eleventh O site, O is bonded to three Yb and one O atom to form distorted OYb3O tetrahedra that share a cornercorner with one YbO7 pentagonal bipyramid, corners with three OYb3Cl trigonal pyramids, an edgeedge with one OYb3Cl trigonal pyramid, and a faceface with one OYb3O tetrahedra. In the twelfth O site, O is bonded in an L-shaped geometry to one Yb and one O atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.63 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7MgPt4 by Materials Project

MgYb7Pt4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg is bonded to four Pt atoms to form distorted MgPt4 tetrahedra that share corners with two equivalent MgPt4 tetrahedra, corners with six YbPt4 tetrahedra, and edges with two equivalent YbPt4 tetrahedra. There are a spread of Mg–Pt bond distances ranging from 2.79–2.88 Å. There are seven inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Yb–Pt bond distances ranging from 3.09–3.25 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Yb–Pt bond distances ranging from 3.07–3.30 Å. In the third Yb site, Yb is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Yb–Pt bond distances ranging from 3.03–3.23 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Yb–Pt bond distances ranging from 3.01–3.22 Å. In the fifth Yb site, Yb is bonded to four Pt atoms to form distorted YbPt4 tetrahedra that share corners with two equivalent MgPt4 tetrahedra, corners with six YbPt4 tetrahedra, and edges with two equivalent YbPt4 tetrahedra. There are a spread of Yb–Pt bond distances ranging from 2.86–2.98 Å. In the sixth Yb site, Yb is bonded to four Pt atoms to form distorted YbPt4 tetrahedra that share corners with eight YbPt4 tetrahedra and edges with two equivalent MgPt4 tetrahedra. There are a spread of Yb–Pt bond distances ranging from 2.82–2.89 Å. In the seventh Yb site, Yb is bonded to four Pt atoms to form distorted YbPt4 tetrahedra that share corners with four equivalent MgPt4 tetrahedra, corners with four YbPt4 tetrahedra, and edges with two equivalent YbPt4 tetrahedra. There are a spread of Yb–Pt bond distances ranging from 2.88–2.96 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to one Mg and eight Yb atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to one Mg and eight Yb atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to nine Yb atoms. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Mg and seven Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Cl2O13 by Materials Project

Yb4O13Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.71 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.83 Å. In the third 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 2.29–2.48 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.80 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a T-shaped geometry to two Yb and one Cl atom. The O–Cl bond length is 1.67 Å. In the third O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Yb and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a distorted see-saw-like geometry to three Yb and one O atom. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded to three Yb and one Cl atom to form distorted corner-sharing OYb3Cl trigonal pyramids. The O–Cl bond length is 1.70 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. The O–O bond length is 1.44 Å. In the eighth O site, O is bonded to three Yb and one O atom to form distorted corner-sharing OYb3O trigonal pyramids. The O–O bond length is 1.51 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.41 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Yb and two O atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to two Yb and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5S9 by Materials Project

Yb5S9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Yb+2.80+ sites. In the first Yb+2.80+ site, Yb+2.80+ is bonded in a 7-coordinate geometry to seven S+1.56- atoms. There are a spread of Yb–S bond distances ranging from 2.69–3.41 Å. In the second Yb+2.80+ site, Yb+2.80+ is bonded to five S+1.56- atoms to form distorted YbS5 trigonal bipyramids that share a cornercorner with one YbS7 pentagonal bipyramid, corners with two equivalent YbS6 pentagonal pyramids, an edgeedge with one YbS7 pentagonal bipyramid, an edgeedge with one YbS6 pentagonal pyramid, and an edgeedge with one YbS5 trigonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.69–2.82 Å. In the third Yb+2.80+ site, Yb+2.80+ is bonded to six S+1.56- atoms to form distorted YbS6 pentagonal pyramids that share corners with two equivalent YbS5 trigonal bipyramids, an edgeedge with one YbS7 pentagonal bipyramid, an edgeedge with one YbS6 pentagonal pyramid, and an edgeedge with one YbS5 trigonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.73–2.96 Å. In the fourth Yb+2.80+ site, Yb+2.80+ is bonded to seven S+1.56- atoms to form distorted YbS7 pentagonal bipyramids that share a cornercorner with one YbS5 trigonal bipyramid, edges with two equivalent YbS7 pentagonal bipyramids, an edgeedge with one YbS6 pentagonal pyramid, and an edgeedge with one YbS5 trigonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.81–3.25 Å. In the fifth Yb+2.80+ site, Yb+2.80+ is bonded in a 5-coordinate geometry to five S+1.56- atoms. There are a spread of Yb–S bond distances ranging from 2.67–2.91 Å. There are nine inequivalent S+1.56- sites. In the first S+1.56- site, S+1.56- is bonded in a 2-coordinate geometry to three Yb+2.80+ and one S+1.56- atom. The S–S bond length is 2.07 Å. In the second S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to four Yb+2.80+ and one S+1.56- atom. The S–S bond length is 2.09 Å. In the third S+1.56- site, S+1.56- is bonded to five Yb+2.80+ atoms to form distorted SYb5 square pyramids that share a cornercorner with one SYb4 tetrahedra, an edgeedge with one SYb5 square pyramid, and an edgeedge with one SYb4 tetrahedra. In the fourth S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to three Yb+2.80+ and one S+1.56- atom. The S–S bond length is 2.10 Å. In the fifth S+1.56- site, S+1.56- is bonded to four Yb+2.80+ atoms to form distorted SYb4 tetrahedra that share a cornercorner with one SYb5 square pyramid, an edgeedge with one SYb5 square pyramid, and an edgeedge with one SYb4 tetrahedra. In the sixth S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to three Yb+2.80+ and one S+1.56- atom. The S–S bond length is 2.14 Å. In the seventh S+1.56- site, S+1.56- is bonded in a 3-coordinate geometry to three Yb+2.80+ and one S+1.56- atom. In the eighth S+1.56- site, S+1.56- is bonded in a 3-coordinate geometry to one Yb+2.80+ and two S+1.56- atoms. The S–S bond length is 2.25 Å. In the ninth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to four Yb+2.80+ and one S+1.56- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Ge3Au5 by Materials Project

Yb4Au5Ge3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to seven Au and five Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.11–3.41 Å. There are four shorter (3.13 Å) and one longer (3.21 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to eight Au and four Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.05–3.48 Å. There are a spread of Yb–Ge bond distances ranging from 3.13–3.25 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to nine Au and three Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.13–3.35 Å. There are one shorter (3.29 Å) and two longer (3.41 Å) Yb–Ge bond lengths. In the fourth 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 3.02–3.20 Å. There are a spread of Yb–Ge bond distances ranging from 3.15–3.33 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Yb, three Au, and one Ge atom. There are two shorter (2.78 Å) and one longer (2.79 Å) Au–Au bond lengths. The Au–Ge bond length is 2.83 Å. In the second 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 two shorter (2.63 Å) and one longer (2.67 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Yb, two Au, and two equivalent Ge atoms. The Au–Au bond length is 3.09 Å. Both Au–Ge bond lengths are 2.58 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to six Yb, three Au, and one Ge atom. The Au–Ge bond length is 2.61 Å. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Yb, one Au, and three Ge atoms. There are one shorter (2.62 Å) and two longer (2.65 Å) Au–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to six Yb, three Au, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Yb, three 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 Yb6N8O33 by Materials Project

Yb6N8O33 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 distorted hexagonal pyramidal geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.49 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 2.32–2.47 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 2.30–2.56 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Yb and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Yb and one N atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Yb atoms. In the sixth O site, O is bonded to three Yb and one O atom to form distorted corner-sharing OYb3O trigonal pyramids. The O–O bond length is 1.79 Å. In the seventh O site, O is bonded in an L-shaped geometry to one Yb and one N atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Yb and one N atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two equivalent Yb and two equivalent O atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one N atom. In the fourteenth O site, O is bonded in an L-shaped geometry to one Yb and one N atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Yb and one N atom. In the sixteenth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the seventeenth O site, O is bonded in an L-shaped geometry to one Yb and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4(Al8Pt3)3 by Materials Project

Yb4(Pt3Al8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Yb–Pt bond distances ranging from 3.33–3.55 Å. There are a spread of Yb–Al bond distances ranging from 3.07–3.31 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Yb–Pt bond distances ranging from 3.31–3.56 Å. There are a spread of Yb–Al bond distances ranging from 3.08–3.31 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to two Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.75 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to two Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.76 Å. In the third Pt site, Pt is bonded in a 8-coordinate geometry to four Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.61 Å. In the fourth Pt site, Pt is bonded in a 8-coordinate geometry to two Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.76 Å. In the fifth Pt site, Pt is bonded in a 8-coordinate geometry to four Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.62 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Yb and three Pt atoms. In the second Al site, Al is bonded to four Pt atoms to form distorted AlPt4 tetrahedra that share corners with six AlYbPt4 tetrahedra and edges with three AlPt4 tetrahedra. In the third Al site, Al is bonded to one Yb and four Pt atoms to form a mixture of distorted corner and edge-sharing AlYbPt4 tetrahedra. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Yb and three Pt atoms. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the ninth Al site, Al is bonded to one Yb and four Pt atoms to form a mixture of distorted corner and edge-sharing AlYbPt4 tetrahedra. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Yb and two Pt atoms. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Yb and two Pt atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to two Yb and two Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11GaSb9 by Materials Project

Yb11GaSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Yb+2.18+ sites. In the first Yb+2.18+ site, Yb+2.18+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.05–3.89 Å. In the second Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent GaSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and faces with four YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Yb–Sb bond distances ranging from 3.06–3.58 Å. In the third Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with eight YbSb7 pentagonal bipyramids, a cornercorner with one GaSb4 tetrahedra, edges with three YbSb6 octahedra, an edgeedge with one GaSb4 tetrahedra, a faceface with one YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Yb–Sb bond distances ranging from 3.06–3.39 Å. In the fourth Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, a cornercorner with one GaSb4 tetrahedra, edges with three equivalent YbSb7 pentagonal bipyramids, faces with five YbSb6 octahedra, faces with two equivalent YbSb7 pentagonal bipyramids, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Yb–Sb bond distances ranging from 3.09–3.67 Å. In the fifth Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with five YbSb6 octahedra, corners with three YbSb7 pentagonal bipyramids, corners with two equivalent GaSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with five YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Yb–Sb bond distances ranging from 3.05–3.37 Å. In the sixth Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with eight YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, corners with two equivalent GaSb4 tetrahedra, faces with five YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Yb–Sb bond distances ranging from 3.07–3.79 Å. Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with four YbSb6 octahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–58°. There are two shorter (2.80 Å) and two longer (2.82 Å) Ga–Sb bond lengths. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Yb+2.18+ and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Yb+2.18+ and one Ga3+ atom. In the third Sb3- site, Sb3- is bonded in a 2-coordinate geometry to eight Yb+2.18+ and one Sb3- atom. The Sb–Sb bond length is 2.86 Å. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.18+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.18+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11InSb9 by Materials Project

Yb11InSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Yb+2.18+ sites. In the first Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with five YbSb6 octahedra, corners with three YbSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with five YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Yb–Sb bond distances ranging from 3.07–3.33 Å. In the second Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three equivalent YbSb7 pentagonal bipyramids, faces with five YbSb6 octahedra, faces with two equivalent YbSb7 pentagonal bipyramids, and a faceface with one InSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Yb–Sb bond distances ranging from 3.09–3.69 Å. In the third Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent InSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and faces with four YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Yb–Sb bond distances ranging from 3.06–3.56 Å. In the fourth Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with eight YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, faces with five YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Yb–Sb bond distances ranging from 3.07–3.74 Å. In the fifth Yb+2.18+ site, Yb+2.18+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.06–3.86 Å. In the sixth Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with eight YbSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three YbSb6 octahedra, an edgeedge with one InSb4 tetrahedra, a faceface with one YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Yb–Sb bond distances ranging from 3.07–3.42 Å. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with four YbSb6 octahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–60°. All In–Sb bond lengths are 2.93 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.18+ atoms. In the second Sb3- site, Sb3- is bonded in a 2-coordinate geometry to eight Yb+2.18+ and one Sb3- atom. The Sb–Sb bond length is 2.87 Å. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Yb+2.18+ and one In3+ atom. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.18+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Yb+2.18+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Cu11Sn8 by Materials Project

Yb5Cu11Sn8 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 2-coordinate geometry to ten Cu and six Sn atoms. There are a spread of Yb–Cu bond distances ranging from 3.00–3.50 Å. There are a spread of Yb–Sn bond distances ranging from 3.10–3.31 Å. In the second Yb site, Yb is bonded in a 3-coordinate geometry to eight Cu and eight Sn atoms. There are a spread of Yb–Cu bond distances ranging from 3.07–3.50 Å. There are a spread of Yb–Sn bond distances ranging from 3.17–3.73 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to seven Cu and seven Sn atoms. There are a spread of Yb–Cu bond distances ranging from 3.03–3.34 Å. There are a spread of Yb–Sn bond distances ranging from 3.27–3.58 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to four Yb and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.65–2.70 Å. In the second Cu site, Cu is bonded in a 8-coordinate geometry to four Yb and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.62–2.75 Å. In the third Cu site, Cu is bonded in a distorted body-centered cubic geometry to four Yb and four Sn atoms. There are two shorter (2.56 Å) and two longer (2.73 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three Yb, three Cu, and four Sn atoms. There are one shorter (2.47 Å) and two longer (2.60 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.64–2.79 Å. In the fifth Cu site, Cu is bonded in a 8-coordinate geometry to three equivalent Yb, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Sn bond distances ranging from 2.61–2.65 Å. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to four Yb, three Cu, and three Sn atoms. There are one shorter (2.60 Å) and two longer (2.63 Å) Cu–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to five Yb and five Cu atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Yb, five Cu, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four Yb, six Cu, and one Sn atom. In the fourth Sn site, Sn is bonded to five Yb, six Cu, and one Sn atom to form distorted face-sharing SnYb5Cu6Sn cuboctahedra. The Sn–Sn bond length is 2.88 Å. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, four Cu, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11AlSb9 by Materials Project

Yb11AlSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Yb+2.18+ sites. In the first Yb+2.18+ site, Yb+2.18+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.06–3.93 Å. In the second Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with eight YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, faces with five YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Yb–Sb bond distances ranging from 3.08–3.83 Å. In the third Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, a cornercorner with one AlSb4 tetrahedra, edges with three equivalent YbSb7 pentagonal bipyramids, faces with five YbSb6 octahedra, faces with two equivalent YbSb7 pentagonal bipyramids, and a faceface with one AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Yb–Sb bond distances ranging from 3.08–3.65 Å. In the fourth Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with eight YbSb7 pentagonal bipyramids, a cornercorner with one AlSb4 tetrahedra, edges with three YbSb6 octahedra, an edgeedge with one AlSb4 tetrahedra, a faceface with one YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Yb–Sb bond distances ranging from 3.09–3.40 Å. In the fifth Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with five YbSb6 octahedra, corners with three YbSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with five YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Yb–Sb bond distances ranging from 3.05–3.39 Å. In the sixth Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent AlSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and faces with four YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Yb–Sb bond distances ranging from 3.05–3.60 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with four YbSb6 octahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.77 Å) and two longer (2.80 Å) Al–Sb bond lengths. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.18+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Yb+2.18+ and one Al3+ atom. In the third Sb3- site, Sb3- is bonded in a 2-coordinate geometry to eight Yb+2.18+ and one Sb3- atom. The Sb–Sb bond length is 2.86 Å. In the fourth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to eight Yb+2.18+ and one Al3+ atom. In the fifth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to eight Yb+2.18+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3C4 by Materials Project

Yb3C4 crystallizes in the tetragonal P4/mnc 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 to six C2- atoms to form YbC6 octahedra that share corners with two equivalent YbC6 octahedra, corners with four equivalent YbC7 pentagonal bipyramids, and edges with four equivalent YbC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.49 Å) and four longer (2.60 Å) Yb–C bond lengths. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six C2- atoms to form YbC6 octahedra that share a cornercorner with one YbC6 octahedra and edges with four equivalent YbC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–C bond distances ranging from 2.43–2.61 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to seven C2- atoms to form distorted YbC7 pentagonal bipyramids that share a cornercorner with one YbC6 octahedra, corners with two equivalent YbC7 pentagonal bipyramids, edges with three YbC6 octahedra, edges with two equivalent YbC7 pentagonal bipyramids, and faces with two equivalent YbC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Yb–C bond distances ranging from 2.56–2.87 Å. In the fourth Yb+2.67+ site, Yb+2.67+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Yb–C bond distances ranging from 2.50–2.84 Å. There are eight inequivalent C2- sites. In the first C2- site, C2- is bonded to six Yb+2.67+ atoms to form CYb6 octahedra that share corners with nine CYb6 octahedra and edges with eight CYb5C octahedra. The corner-sharing octahedra tilt angles range from 0–86°. In the second C2- site, C2- is bonded to six Yb+2.67+ atoms to form a mixture of corner and edge-sharing CYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third C2- site, C2- is bonded to six Yb+2.67+ atoms to form a mixture of corner and edge-sharing CYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both C–Yb bond lengths are 2.50 Å. In the fourth C2- site, C2- is bonded to six Yb+2.67+ atoms to form a mixture of corner and edge-sharing CYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of C–Yb bond distances ranging from 2.50–2.61 Å. In the fifth C2- site, C2- is bonded to six Yb+2.67+ atoms to form a mixture of corner and edge-sharing CYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of C–Yb bond distances ranging from 2.50–2.61 Å. In the sixth C2- site, C2- is bonded to five Yb+2.67+ and one C2- atom to form a mixture of distorted corner and edge-sharing CYb5C octahedra. The corner-sharing octahedra tilt angles range from 1–86°. The C–C bond length is 1.34 Å. In the seventh C2- site, C2- is bonded in a 6-coordinate geometry to four equivalent Yb+2.67+ and two equivalent C2- atoms. In the eighth C2- site, C2- is bonded in a 6-coordinate geometry to five Yb+2.67+ and one C2- atom. The C–C bond length is 1.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Fe12P7 by Materials Project

Yb2Fe12P7 crystallizes in the monoclinic Pm 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 twelve Fe and six P atoms. There are a spread of Yb–Fe bond distances ranging from 2.98–3.11 Å. There are two shorter (2.85 Å) and four longer (2.86 Å) Yb–P bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to nine Fe and six P atoms. There are a spread of Yb–Fe bond distances ranging from 2.96–3.05 Å. There are four shorter (2.81 Å) and two longer (2.82 Å) Yb–P bond lengths. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.28 Å. In the second Fe site, Fe is bonded to three Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.28 Å. In the third Fe site, Fe is bonded to three Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.28 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded to one Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYbP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.12–2.26 Å. In the fifth Fe site, Fe is bonded to one Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYbP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.12–2.26 Å. In the sixth Fe site, Fe is bonded to one Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYbP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.12–2.26 Å. In the seventh Fe site, Fe is bonded to three Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.27–2.32 Å. In the eighth Fe site, Fe is bonded to three Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.33 Å. In the ninth Fe site, Fe is bonded to three Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the tenth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.26 Å) and four longer (2.49 Å) Fe–P bond lengths. In the eleventh Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.26 Å) and four longer (2.49 Å) Fe–P bond lengths. In the twelfth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.26 Å) and four longer (2.49 Å) Fe–P bond lengths. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Mn3 by Materials Project

Yb4Mn3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.00–3.46 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.01–3.45 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.01–3.46 Å. In the fourth Yb site, Yb is bonded in a 4-coordinate geometry to four Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.08–3.28 Å. In the fifth Yb site, Yb is bonded in a 4-coordinate geometry to four Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.08–3.28 Å. In the sixth Yb site, Yb is bonded in a 4-coordinate geometry to four Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.08–3.28 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six Yb and three Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.43–2.45 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to eight Yb and one Mn atom. In the third Mn site, Mn is bonded in a 9-coordinate geometry to eight Yb and one Mn atom. In the fourth Mn site, Mn is bonded in a 9-coordinate geometry to eight Yb and one Mn atom. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to six Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3(Ga2Ge3)2 by Materials Project

Yb3(Ga2Ge3)2 crystallizes in the monoclinic C2/m 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 Ga and seven Ge atoms. There are a spread of Yb–Ga bond distances ranging from 3.23–3.52 Å. There are a spread of Yb–Ge bond distances ranging from 2.98–3.47 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to two equivalent Ga and seven Ge atoms. Both Yb–Ga bond lengths are 3.20 Å. There are a spread of Yb–Ge bond distances ranging from 2.90–3.35 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to five Ga and seven Ge atoms. There are a spread of Yb–Ga bond distances ranging from 3.00–3.47 Å. There are a spread of Yb–Ge bond distances ranging from 3.12–3.27 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 7-coordinate geometry to three Yb and four Ge atoms. There are three shorter (2.51 Å) and one longer (2.57 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded to two equivalent Yb and four Ge atoms to form distorted edge-sharing GaYb2Ge4 tetrahedra. There are three shorter (2.53 Å) and one longer (2.58 Å) Ga–Ge bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Ge atoms. All Ga–Ge bond lengths are 2.55 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Ge atoms. There are two shorter (2.54 Å) and two longer (2.62 Å) Ga–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two Ga, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, three Ga, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Yb, two equivalent Ga, and one Ge atom. In the fourth Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Yb, three Ga, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb and four Ga atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Yb, two Ga, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGePd by Materials Project

YbPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are four shorter (3.10 Å) and two longer (3.11 Å) Yb–Pd bond lengths. There are two shorter (3.15 Å) and four longer (3.23 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.24 Å) and four longer (3.27 Å) Yb–Pd bond lengths. There are four shorter (3.02 Å) and two longer (3.06 Å) Yb–Ge bond lengths. In the third Yb site, Yb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Yb–Pd bond distances ranging from 2.93–3.28 Å. There are a spread of Yb–Ge bond distances ranging from 3.08–3.21 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Yb–Pd bond distances ranging from 3.03–3.18 Å. There are a spread of Yb–Ge bond distances ranging from 3.10–3.20 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Yb, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.02 Å. There are one shorter (2.54 Å) and two longer (2.59 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Yb and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.70 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Yb and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.75 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Yb, three Pd, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Yb and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Yb and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSnAu by Materials Project

YbAuSn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Yb–Au bond distances ranging from 3.16–3.42 Å. There are a spread of Yb–Sn bond distances ranging from 3.26–3.41 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are four shorter (3.42 Å) and two longer (3.46 Å) Yb–Au bond lengths. There are two shorter (3.23 Å) and four longer (3.25 Å) Yb–Sn bond lengths. In the third Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Yb–Au bond distances ranging from 3.24–3.37 Å. There are a spread of Yb–Sn bond distances ranging from 3.31–3.38 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are two shorter (3.32 Å) and four longer (3.35 Å) Yb–Au bond lengths. There are four shorter (3.34 Å) and two longer (3.39 Å) Yb–Sn bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six Yb and three Sn atoms. There are one shorter (2.75 Å) and two longer (2.77 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 10-coordinate geometry to six Yb and four Sn atoms. There are three shorter (2.77 Å) and one longer (3.16 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Yb and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.77–2.96 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to six Yb, three Au, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Yb and four Au atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Yb and four Au atoms.

36 MATERIALS SCIENCE↗