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DOE OSTI2020

Materials Data on Sc11Ge10 by Materials Project

Sc11Ge10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing ScGe7 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.73–3.11 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.62–3.22 Å. In the third Sc site, Sc is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Sc–Ge bond distances ranging from 3.05–3.46 Å. In the fourth Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.74–2.92 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Sc atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to seven Sc and four Ge atoms. There are two shorter (2.60 Å) and two longer (2.99 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to eight Sc and two Ge atoms. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er11Ge10 by Materials Project

Er11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing ErGe7 pentagonal bipyramids. There are a spread of Er–Ge bond distances ranging from 2.87–3.31 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.77–3.42 Å. In the third Er site, Er is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.20 Å) and four longer (3.24 Å) Er–Ge bond lengths. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.89–3.07 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Er atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Er atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Er and one Ge atom. The Ge–Ge bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2YbGe4O11 by Materials Project

K2YbGe4O11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.81–2.90 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–2.98 Å. In the third K site, K is bonded in a 6-coordinate geometry to four O atoms. There are two shorter (2.79 Å) and two longer (2.93 Å) K–O bond lengths. In the fourth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.66–3.05 Å. Yb is bonded to six O atoms to form YbO6 octahedra that share corners with two equivalent YbO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of Yb–O bond distances ranging from 2.25–2.32 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ge–O bond distances ranging from 1.72–1.80 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ge–O bond distances ranging from 1.72–1.80 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one K and two equivalent Ge atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Ge atoms. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Yb, and one Ge atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Yb, and one Ge atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one K and two equivalent Ge atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K and two Ge atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Ge atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Yb, and one Ge atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ge atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Yb atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K and two Ge atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Yb, and one Ge atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one K and two Ge atoms. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two K and two equivalent Yb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TiMnGe2 by Materials Project

Ge2MnTi crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.64–2.92 Å. In the second Ti site, Ti is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing TiGe7 pentagonal bipyramids. There are a spread of Ti–Ge bond distances ranging from 2.68–2.83 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.40–2.56 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.46–2.56 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six Ti, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ti and two equivalent Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Mn atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ti and four Mn atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Ti, three Mn, and one Ge atom. The Ge–Ge bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tm11Ge10 by Materials Project

Tm11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded to seven Ge atoms to form a mixture of distorted corner, edge, and face-sharing TmGe7 pentagonal bipyramids. There are a spread of Tm–Ge bond distances ranging from 2.85–3.29 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.76–3.40 Å. In the third Tm site, Tm is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Tm–Ge bond distances ranging from 3.19–3.64 Å. In the fourth Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.87–3.05 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Tm atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Tm atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Tm and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Tm atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Tm and one Ge atom. The Ge–Ge bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4AlGe7 by Materials Project

Ti4AlGe7 is Zirconium Disilicide-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Ti–Al bond lengths are 2.82 Å. There are a spread of Ti–Ge bond distances ranging from 2.65–2.95 Å. In the second Ti site, Ti is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.68–3.06 Å. Al is bonded in a distorted square co-planar geometry to four equivalent Ti and four equivalent Ge atoms. All Al–Ge bond lengths are 2.62 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six Ti and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Ti and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Al atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy11Ge10 by Materials Project

Dy11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.23 Å) and four longer (3.27 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.80–3.47 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.92–3.11 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.89–3.36 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Dy and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Dy atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Dy atoms. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SrCrGe2 by Materials Project

SrCrGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ge atoms. There are two shorter (3.41 Å) and two longer (3.47 Å) Sr–Cr bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.01–3.35 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to three equivalent Cr and eight Ge atoms. There are a spread of Sr–Cr bond distances ranging from 3.49–3.60 Å. There are a spread of Sr–Ge bond distances ranging from 3.24–3.43 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Cr and six Ge atoms. Both Cr–Cr bond lengths are 2.93 Å. There are a spread of Cr–Ge bond distances ranging from 2.65–2.72 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to five Sr, one Cr, and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.52–3.15 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sr and four Cr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.80 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Sr, three Cr, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sr and two equivalent Cr atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Sr and four Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5(Ge5Rh2)2 by Materials Project

Tm5Rh4Ge10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to four equivalent Rh and ten Ge atoms. All Tm–Rh bond lengths are 3.31 Å. There are a spread of Tm–Ge bond distances ranging from 3.23–3.36 Å. In the second Tm site, Tm is bonded to four equivalent Rh and eight Ge atoms to form face-sharing TmGe8Rh4 cuboctahedra. All Tm–Rh bond lengths are 3.10 Å. There are a spread of Tm–Ge bond distances ranging from 2.90–3.12 Å. In the third Tm site, Tm is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Tm–Rh bond lengths are 3.21 Å. There are eight shorter (2.95 Å) and four longer (3.35 Å) Tm–Ge bond lengths. Rh is bonded in a 5-coordinate geometry to five Tm and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.44–2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four Tm, two equivalent Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.88 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Tm, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm9(FeGe)10 by Materials Project

Tm9(FeGe)10 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to twelve Fe and two equivalent Ge atoms. There are four shorter (2.98 Å) and eight longer (3.19 Å) Tm–Fe bond lengths. Both Tm–Ge bond lengths are 2.91 Å. In the second Tm site, Tm is bonded in a 2-coordinate geometry to four equivalent Fe and six Ge atoms. All Tm–Fe bond lengths are 3.13 Å. There are a spread of Tm–Ge bond distances ranging from 2.87–3.21 Å. In the third Tm site, Tm is bonded in a 7-coordinate geometry to five Fe and six Ge atoms. There are one shorter (2.94 Å) and four longer (3.10 Å) Tm–Fe bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.81–3.05 Å. In the fourth Tm site, Tm is bonded in a 7-coordinate geometry to four equivalent Fe and seven Ge atoms. There are two shorter (3.08 Å) and two longer (3.25 Å) Tm–Fe bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.91–3.06 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Tm, five Fe, and two equivalent Ge atoms. There are four shorter (2.46 Å) and one longer (2.60 Å) Fe–Fe bond lengths. Both Fe–Ge bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to five Tm, three Fe, and four Ge atoms. There are one shorter (2.60 Å) and one longer (2.76 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.46–2.55 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight Tm and two equivalent Ge atoms. There are one shorter (2.66 Å) and one longer (2.70 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four Tm and six Fe atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Tm and four equivalent Fe atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Tm and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
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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 Ho7In(CoGe3)4 by Materials Project

Ho7In(CoGe3)4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 11-coordinate geometry to two equivalent Co, two equivalent In, and seven Ge atoms. Both Ho–Co bond lengths are 3.03 Å. Both Ho–In bond lengths are 3.32 Å. There are a spread of Ho–Ge bond distances ranging from 2.94–3.08 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Co and twelve Ge atoms. All Ho–Co bond lengths are 3.14 Å. There are eight shorter (2.98 Å) and four longer (3.18 Å) Ho–Ge bond lengths. In the third Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Ho–Co bond lengths are 3.34 Å. There are a spread of Ho–Ge bond distances ranging from 3.04–3.27 Å. Co is bonded in a 5-coordinate geometry to five Ho and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.33–2.45 Å. In is bonded to eight equivalent Ho and four equivalent Ge atoms to form face-sharing InHo8Ge4 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 9-coordinate geometry to six Ho, one Co, one In, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four Ho, two equivalent Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.94 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to five Ho, two equivalent Co, and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(Ge5Ir2)2 by Materials Project

Ho5(Ir2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Ho–Ir bond lengths are 3.23 Å. There are eight shorter (2.97 Å) and four longer (3.36 Å) Ho–Ge bond lengths. In the second Ho site, Ho is bonded to four equivalent Ir and eight Ge atoms to form distorted face-sharing HoGe8Ir4 cuboctahedra. All Ho–Ir bond lengths are 3.13 Å. There are a spread of Ho–Ge bond distances ranging from 2.91–3.10 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Ir and ten Ge atoms. All Ho–Ir bond lengths are 3.31 Å. There are a spread of Ho–Ge bond distances ranging from 3.27–3.38 Å. Ir is bonded in a 10-coordinate geometry to five Ho and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.46–2.59 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.47 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Ho, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Ho, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmGePd by Materials Project

TmPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.11 Å) Tm–Pd bond lengths. There are four shorter (3.07 Å) and two longer (3.18 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tm–Pd bond distances ranging from 2.92–3.21 Å. There are a spread of Tm–Ge bond distances ranging from 3.03–3.26 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.18 Å) and four longer (3.24 Å) Tm–Pd bond lengths. There are two shorter (2.96 Å) and four longer (3.00 Å) Tm–Ge bond lengths. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tm–Pd bond distances ranging from 3.04–3.11 Å. There are a spread of Tm–Ge bond distances ranging from 3.07–3.25 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Tm, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.01 Å. There are two shorter (2.55 Å) and one longer (2.57 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Tm and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.87 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Tm and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.73 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tm and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tm and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Tm, three Pd, and one Ge atom. The Ge–Ge bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
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Materials Data on HoGePd by Materials Project

HoPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ho–Pd bond distances ranging from 3.05–3.14 Å. There are a spread of Ho–Ge bond distances ranging from 3.08–3.25 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ho–Pd bond distances ranging from 2.95–3.21 Å. There are a spread of Ho–Ge bond distances ranging from 3.03–3.28 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.21 Å) and four longer (3.25 Å) Ho–Pd bond lengths. There are two shorter (2.99 Å) and four longer (3.01 Å) Ho–Ge bond lengths. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.12 Å) and four longer (3.13 Å) Ho–Pd bond lengths. There are four shorter (3.09 Å) and two longer (3.22 Å) Ho–Ge bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Ho, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.03 Å. There are two shorter (2.56 Å) and one longer (2.58 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.90 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Ho 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 Ho and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ho and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ho, three Pd, and one Ge atom. The Ge–Ge bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(Ge5Ir2)2 by Materials Project

Y5(Ir2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Y–Ir bond lengths are 3.22 Å. There are eight shorter (2.99 Å) and four longer (3.36 Å) Y–Ge bond lengths. In the second Y site, Y is bonded to four equivalent Ir and eight Ge atoms to form face-sharing YGe8Ir4 cuboctahedra. All Y–Ir bond lengths are 3.13 Å. There are a spread of Y–Ge bond distances ranging from 2.95–3.08 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Y–Ir bond lengths are 3.34 Å. There are a spread of Y–Ge bond distances ranging from 3.29–3.38 Å. Ir is bonded in a 10-coordinate geometry to five Y and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.45 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Y, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Y, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5(Ge5Os2)2 by Materials Project

Tm5(Os2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to four equivalent Os and twelve Ge atoms. All Tm–Os bond lengths are 3.26 Å. There are eight shorter (2.94 Å) and four longer (3.37 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded to four equivalent Os and eight Ge atoms to form distorted face-sharing TmGe8Os4 cuboctahedra. All Tm–Os bond lengths are 3.10 Å. There are a spread of Tm–Ge bond distances ranging from 2.87–3.12 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to four equivalent Os and ten Ge atoms. All Tm–Os bond lengths are 3.27 Å. There are a spread of Tm–Ge bond distances ranging from 3.27–3.41 Å. Os is bonded in a 10-coordinate geometry to five Tm and five Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.45–2.61 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Tm, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Tm, two equivalent Os, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5(Ni2Ge5)2 by Materials Project

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

36 MATERIALS SCIENCE↗