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DOE OSTI2020

Materials Data on Li3Ce5Ge4 by Materials Project

Li3Ce5Ge4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted L-shaped geometry to two equivalent Ce and two equivalent Ge atoms. Both Li–Ce bond lengths are 3.22 Å. Both Li–Ge bond lengths are 2.60 Å. In the second Li site, Li is bonded in a distorted L-shaped geometry to two equivalent Li, two equivalent Ce, and two equivalent Ge atoms. Both Li–Li bond lengths are 2.71 Å. Both Li–Ce bond lengths are 3.45 Å. Both Li–Ge bond lengths are 2.59 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four Ce atoms. There are two shorter (3.35 Å) and two longer (3.58 Å) Li–Ce bond lengths. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Li, two equivalent Ce, and four equivalent Ge atoms. Both Ce–Ce bond lengths are 2.81 Å. All Ce–Ge bond lengths are 3.06 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to eight Ge atoms. There are four shorter (3.05 Å) and four longer (3.29 Å) Ce–Ge bond lengths. In the third Ce site, Ce is bonded in a 4-coordinate geometry to four Li, two equivalent Ce, and two equivalent Ge atoms. Both Ce–Ge bond lengths are 3.46 Å. In the fourth Ce site, Ce is bonded in a 4-coordinate geometry to eight Ge atoms. There are four shorter (3.04 Å) and four longer (3.28 Å) Ce–Ge bond lengths. In the fifth Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Li and four equivalent Ge atoms. All Ce–Ge bond lengths are 3.04 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, seven Ce, and one Ge atom. The Ge–Ge bond length is 2.82 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Ce, and two Ge atoms. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCoGe2 by Materials Project

ScCoGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 7-coordinate geometry to two equivalent Co and seven Ge atoms. Both Sc–Co bond lengths are 3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.74–2.93 Å. In the second Sc site, Sc is bonded in a 8-coordinate geometry to four Co and eight Ge atoms. There are a spread of Sc–Co bond distances ranging from 3.01–3.15 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.98 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four Sc, two equivalent Co, and six Ge atoms to form a mixture of distorted edge and face-sharing CoSc4Co2Ge6 cuboctahedra. Both Co–Co bond lengths are 2.70 Å. There are two shorter (2.46 Å) and four longer (2.52 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sc, one Co, and six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.37–2.56 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Co atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Co atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six Sc and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuMnGe2 by Materials Project

LuMnGe2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.85–3.00 Å. In the second Lu site, Lu is bonded to seven Ge atoms to form a mixture of distorted corner and edge-sharing LuGe7 pentagonal bipyramids. There are a spread of Lu–Ge bond distances ranging from 2.83–2.93 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.57–2.59 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 2.46–2.65 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six Lu, two equivalent Mn, and two equivalent Ge atoms. There are one shorter (2.66 Å) and one longer (2.74 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Lu and four equivalent Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Lu and four equivalent Mn atoms. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three Lu, three Mn, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Lu and two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2(GeS)3 by Materials Project

Co2(GeS)3 is Hausmannite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ge and three equivalent S atoms to form CoGe3S3 octahedra that share corners with six equivalent CoGe3S3 octahedra, corners with six GeCo2S2 tetrahedra, and corners with six SCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. All Co–Ge bond lengths are 2.33 Å. All Co–S bond lengths are 2.24 Å. In the second Co site, Co is bonded to three equivalent Ge and three equivalent S atoms to form CoGe3S3 octahedra that share corners with six equivalent CoGe3S3 octahedra, corners with six GeCo2S2 tetrahedra, and corners with six SCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. All Co–Ge bond lengths are 2.33 Å. All Co–S bond lengths are 2.24 Å. In the third Co site, Co is bonded to three Ge and three S atoms to form CoGe3S3 octahedra that share corners with six CoGe3S3 octahedra, corners with six GeCo2S2 tetrahedra, and corners with six SCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are two shorter (2.32 Å) and one longer (2.34 Å) Co–Ge bond lengths. There are a spread of Co–S bond distances ranging from 2.24–2.27 Å. In the fourth Co site, Co is bonded to three Ge and three S atoms to form CoGe3S3 octahedra that share corners with six CoGe3S3 octahedra, corners with six GeCo2S2 tetrahedra, and corners with six SCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are two shorter (2.32 Å) and one longer (2.34 Å) Co–Ge bond lengths. There are one shorter (2.24 Å) and two longer (2.26 Å) Co–S bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to two Co and two S atoms to form distorted GeCo2S2 tetrahedra that share corners with four CoGe3S3 octahedra, corners with four GeCo2S2 tetrahedra, corners with six SCo2Ge2 tetrahedra, and an edgeedge with one GeCo2S2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are one shorter (2.42 Å) and one longer (2.58 Å) Ge–S bond lengths. In the second Ge site, Ge is bonded to two Co and two S atoms to form distorted GeCo2S2 tetrahedra that share corners with four CoGe3S3 octahedra, corners with four GeCo2S2 tetrahedra, corners with six SCo2Ge2 tetrahedra, and an edgeedge with one GeCo2S2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°. There are one shorter (2.41 Å) and one longer (2.58 Å) Ge–S bond lengths. In the third Ge site, Ge is bonded to two Co and two S atoms to form distorted GeCo2S2 tetrahedra that share corners with four CoGe3S3 octahedra, corners with four GeCo2S2 tetrahedra, corners with six SCo2Ge2 tetrahedra, and an edgeedge with one GeCo2S2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°. There are one shorter (2.42 Å) and one longer (2.58 Å) Ge–S bond lengths. In the fourth Ge site, Ge is bonded to two Co and two S atoms to form distorted GeCo2S2 tetrahedra that share corners with four CoGe3S3 octahedra, corners with four GeCo2S2 tetrahedra, corners with six SCo2Ge2 tetrahedra, and an edgeedge with one GeCo2S2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. There are one shorter (2.42 Å) and one longer (2.60 Å) Ge–S bond lengths. There are four inequivalent S sites. In the first S site, S is bonded to two Co and two Ge atoms to form distorted SCo2Ge2 tetrahedra that share corners with four CoGe3S3 octahedra, corners with four SCo2Ge2 tetrahedra, corners with six GeCo2S2 tetrahedra, and an edgeedge with one SCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–75°. In the second S site, S is bonded to two Co and two Ge atoms to form distorted SCo2Ge2 tetrahedra that share corners with four CoGe3S3 octahedra, corners with four SCo2Ge2 tetrahedra, corners with six GeCo2S2 tetrahedra, and an edgeedge with one SCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–75°. In the third S site, S is bonded to two Co and two Ge atoms to form distorted SCo2Ge2 tetrahedra that share corners with four CoGe3S3 octahedra, corners with four SCo2Ge2 tetrahedra, corners with six GeCo2S2 tetrahedra, and an edgeedge with one SCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°. In the fourth S site, S is bonded to two Co and two Ge atoms to form distorted SCo2Ge2 tetrahedra that share corners with four CoGe3S3 octahedra, corners with four SCo2Ge2 tetrahedra, corners with six GeCo2S2 tetrahedra, and an edgeedge with one SCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10Ge7 by Materials Project

Nb10Ge7 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and six Ge atoms. Both Nb–Nb bond lengths are 3.01 Å. There are a spread of Nb–Ge bond distances ranging from 2.62–2.94 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to five Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.66–3.00 Å. In the third Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Nb and two equivalent Ge atoms. Both Nb–Nb bond lengths are 3.13 Å. There are one shorter (2.42 Å) and one longer (2.60 Å) Nb–Ge bond lengths. In the fourth Nb site, Nb is bonded in a 4-coordinate geometry to two equivalent Nb and four Ge atoms. Both Nb–Nb bond lengths are 2.79 Å. There are two shorter (2.73 Å) and two longer (2.75 Å) Nb–Ge bond lengths. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to six Nb and six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.73–3.44 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six Nb and one Ge atom. The Ge–Ge bond length is 2.32 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Nb atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Nb and three equivalent Ge atoms. In the fourth Ge site, Ge is bonded in an octahedral geometry to six equivalent Nb atoms. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to seven Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2(GeSe)3 by Materials Project

Co2(GeSe)3 is Hausmannite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ge and three equivalent Se atoms to form CoGe3Se3 octahedra that share corners with six equivalent CoGe3Se3 octahedra, corners with six GeCo2Se2 tetrahedra, and corners with six SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. All Co–Ge bond lengths are 2.35 Å. All Co–Se bond lengths are 2.37 Å. In the second Co site, Co is bonded to three equivalent Ge and three equivalent Se atoms to form CoGe3Se3 octahedra that share corners with six equivalent CoGe3Se3 octahedra, corners with six GeCo2Se2 tetrahedra, and corners with six SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. All Co–Ge bond lengths are 2.35 Å. All Co–Se bond lengths are 2.36 Å. In the third Co site, Co is bonded to three Ge and three Se atoms to form CoGe3Se3 octahedra that share corners with six CoGe3Se3 octahedra, corners with six GeCo2Se2 tetrahedra, and corners with six SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are two shorter (2.33 Å) and one longer (2.35 Å) Co–Ge bond lengths. There are a spread of Co–Se bond distances ranging from 2.37–2.41 Å. In the fourth Co site, Co is bonded to three Ge and three Se atoms to form CoGe3Se3 octahedra that share corners with six CoGe3Se3 octahedra, corners with six GeCo2Se2 tetrahedra, and corners with six SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are one shorter (2.32 Å) and two longer (2.34 Å) Co–Ge bond lengths. There are a spread of Co–Se bond distances ranging from 2.37–2.40 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to two Co and two Se atoms to form distorted GeCo2Se2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four GeCo2Se2 tetrahedra, corners with six SeCo2Ge2 tetrahedra, and an edgeedge with one GeCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are one shorter (2.57 Å) and one longer (2.75 Å) Ge–Se bond lengths. In the second Ge site, Ge is bonded to two Co and two Se atoms to form distorted GeCo2Se2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four GeCo2Se2 tetrahedra, corners with six SeCo2Ge2 tetrahedra, and an edgeedge with one GeCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are one shorter (2.58 Å) and one longer (2.74 Å) Ge–Se bond lengths. In the third Ge site, Ge is bonded to two Co and two Se atoms to form distorted GeCo2Se2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four GeCo2Se2 tetrahedra, corners with six SeCo2Ge2 tetrahedra, and an edgeedge with one GeCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are one shorter (2.58 Å) and one longer (2.73 Å) Ge–Se bond lengths. In the fourth Ge site, Ge is bonded to two Co and two Se atoms to form distorted GeCo2Se2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four GeCo2Se2 tetrahedra, corners with six SeCo2Ge2 tetrahedra, and an edgeedge with one GeCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. There are one shorter (2.58 Å) and one longer (2.74 Å) Ge–Se bond lengths. There are four inequivalent Se sites. In the first Se site, Se is bonded to two Co and two Ge atoms to form distorted SeCo2Ge2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four SeCo2Ge2 tetrahedra, corners with six GeCo2Se2 tetrahedra, and an edgeedge with one SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°. In the second Se site, Se is bonded to two Co and two Ge atoms to form distorted SeCo2Ge2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four SeCo2Ge2 tetrahedra, corners with six GeCo2Se2 tetrahedra, and an edgeedge with one SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–74°. In the third Se site, Se is bonded to two Co and two Ge atoms to form distorted SeCo2Ge2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four SeCo2Ge2 tetrahedra, corners with six GeCo2Se2 tetrahedra, and an edgeedge with one SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°. In the fourth Se site, Se is bonded to two Co and two Ge atoms to form distorted SeCo2Ge2 tetrahedra that share corners with four CoGe3Se3 octahedra, corners with four SeCo2Ge2 tetrahedra, corners with six GeCo2Se2 tetrahedra, and an edgeedge with one SeCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Ge7 by Materials Project

Pr4Ge7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to eleven Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.11–3.75 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.12–3.38 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.10–3.31 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.76 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six Pr and three Ge atoms. The Ge–Ge bond length is 3.06 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Pr and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Rh2Se3 by Materials Project

Rh2Ge3Se3 is Spinel-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded to three equivalent Ge and three equivalent Se atoms to form RhGe3Se3 octahedra that share corners with six equivalent RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. All Rh–Ge bond lengths are 2.45 Å. All Rh–Se bond lengths are 2.52 Å. In the second Rh site, Rh is bonded to three equivalent Ge and three equivalent Se atoms to form RhGe3Se3 octahedra that share corners with six equivalent RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. All Rh–Ge bond lengths are 2.44 Å. All Rh–Se bond lengths are 2.52 Å. In the third Rh site, Rh is bonded to three Ge and three Se atoms to form RhGe3Se3 octahedra that share corners with six RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are one shorter (2.41 Å) and two longer (2.43 Å) Rh–Ge bond lengths. There are a spread of Rh–Se bond distances ranging from 2.53–2.55 Å. In the fourth Rh site, Rh is bonded to three Ge and three Se atoms to form RhGe3Se3 octahedra that share corners with six RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Rh–Ge bond distances ranging from 2.42–2.44 Å. There are a spread of Rh–Se bond distances ranging from 2.53–2.56 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are one shorter (2.56 Å) and one longer (2.72 Å) Ge–Se bond lengths. In the second Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.57 Å) and one longer (2.72 Å) Ge–Se bond lengths. In the third Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are one shorter (2.56 Å) and one longer (2.72 Å) Ge–Se bond lengths. In the fourth Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are one shorter (2.57 Å) and one longer (2.71 Å) Ge–Se bond lengths. There are four inequivalent Se sites. In the first Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. In the second Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. In the third Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. In the fourth Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho11Ge10 by Materials Project

Ho11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to seven Ge atoms to form a mixture of distorted corner, edge, and face-sharing HoGe7 pentagonal bipyramids. There are a spread of Ho–Ge bond distances ranging from 2.88–3.34 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.78–3.44 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.21 Å) and four longer (3.26 Å) Ho–Ge bond lengths. In the fourth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.91–3.09 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Ho atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho 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 Ho atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. The Ge–Ge bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4CoNi3Ge4 by Materials Project

Mn4CoNi3Ge4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to one Co, five Ni, and five Ge atoms. The Mn–Co bond length is 2.77 Å. There are a spread of Mn–Ni bond distances ranging from 2.79–2.87 Å. There are three shorter (2.55 Å) and two longer (2.64 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded in a 5-coordinate geometry to one Co, five Ni, and five Ge atoms. The Mn–Co bond length is 2.83 Å. There are three shorter (2.78 Å) and two longer (2.84 Å) Mn–Ni bond lengths. There are three shorter (2.55 Å) and two longer (2.63 Å) Mn–Ge bond lengths. In the third Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Co, four Ni, and five Ge atoms. Both Mn–Co bond lengths are 2.83 Å. There are a spread of Mn–Ni bond distances ranging from 2.78–2.86 Å. There are a spread of Mn–Ge bond distances ranging from 2.53–2.62 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Co, four Ni, and five Ge atoms. Both Mn–Co bond lengths are 2.79 Å. There are one shorter (2.78 Å) and three longer (2.84 Å) Mn–Ni bond lengths. There are a spread of Mn–Ge bond distances ranging from 2.52–2.62 Å. Co is bonded to six Mn, two equivalent Ni, and four Ge atoms to form distorted CoMn6Ni2Ge4 cuboctahedra that share edges with two equivalent NiMn6Co2Ge4 cuboctahedra, faces with two equivalent CoMn6Ni2Ge4 cuboctahedra, and faces with two equivalent NiMn6Co2Ge4 cuboctahedra. Both Co–Ni bond lengths are 2.68 Å. There are three shorter (2.32 Å) and one longer (2.37 Å) Co–Ge bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Mn, two equivalent Ni, and four Ge atoms. Both Ni–Ni bond lengths are 2.66 Å. There are a spread of Ni–Ge bond distances ranging from 2.33–2.38 Å. In the second Ni site, Ni is bonded to six Mn, two equivalent Co, and four Ge atoms to form distorted NiMn6Co2Ge4 cuboctahedra that share edges with two equivalent CoMn6Ni2Ge4 cuboctahedra, faces with two equivalent CoMn6Ni2Ge4 cuboctahedra, and faces with two equivalent NiMn6Co2Ge4 cuboctahedra. There are three shorter (2.33 Å) and one longer (2.38 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Mn, two equivalent Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.34–2.39 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Mn, one Co, and three Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Mn, one Co, and three Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Mn, two equivalent Co, and two Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Mn and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc7(Mn3Ge4)2 by Materials Project

Sc7(Mn3Ge4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first 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 2.60–3.01 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four equivalent Mn and five Ge atoms. All Sc–Mn bond lengths are 2.84 Å. There are four shorter (2.87 Å) and one longer (3.25 Å) Sc–Ge bond lengths. In the third Sc site, Sc is bonded in a 7-coordinate geometry to one Mn and six Ge atoms. The Sc–Mn bond length is 2.78 Å. There are a spread of Sc–Ge bond distances ranging from 2.64–2.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to three Sc, six Mn, and two equivalent Ge atoms. There are two shorter (2.49 Å) and four longer (2.66 Å) Mn–Mn bond lengths. Both Mn–Ge bond lengths are 2.57 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Mn and five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.54–2.84 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Sc, three Mn, and one Ge atom. The Ge–Ge bond length is 2.74 Å. 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 8-coordinate geometry to four equivalent Sc and four equivalent Mn atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er9Ge4S21 by Materials Project

Er9Ge4S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.73–3.39 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.64–3.08 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.67–2.99 Å. In the fourth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.64–3.08 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.67–2.97 Å. In the sixth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.73–3.39 Å. There are four inequivalent Ge+3.75+ sites. In the first Ge+3.75+ site, Ge+3.75+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.25 Å. In the second Ge+3.75+ site, Ge+3.75+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.24 Å) Ge–S bond lengths. In the third Ge+3.75+ site, Ge+3.75+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.49 Å) and three longer (2.60 Å) Ge–S bond lengths. In the fourth Ge+3.75+ site, Ge+3.75+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.49 Å) and three longer (2.60 Å) Ge–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Er3+ atoms. In the second S2- site, S2- is bonded to three Er3+ and one Ge+3.75+ atom to form a mixture of edge and corner-sharing SEr3Ge trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Ge+3.75+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to four Er3+ atoms. In the fifth S2- site, S2- is bonded to three Er3+ and one Ge+3.75+ atom to form a mixture of edge and corner-sharing SEr3Ge trigonal pyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Ge+3.75+ atom. In the seventh S2- site, S2- is bonded to three Er3+ and one Ge+3.75+ atom to form distorted corner-sharing SEr3Ge tetrahedra. In the eighth S2- site, S2- is bonded to three Er3+ and one Ge+3.75+ atom to form distorted corner-sharing SEr3Ge tetrahedra. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Ge+3.75+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Ge+3.75+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge+3.75+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Ge+3.75+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge+3.75+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge+3.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu11Ge10 by Materials Project

Lu11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing LuGe7 pentagonal bipyramids. There are a spread of Lu–Ge bond distances ranging from 2.82–3.25 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.72–3.36 Å. In the third Lu site, Lu is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Lu–Ge bond distances ranging from 3.16–3.58 Å. In the fourth Lu site, Lu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.84–3.02 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Lu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Lu atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Lu atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Lu and one Ge atom. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y11Ge10 by Materials Project

Y11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.22 Å) and four longer (3.27 Å) Y–Ge bond lengths. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.80–3.47 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.93–3.10 Å. In the fourth Y site, Y is bonded to seven Ge atoms to form a mixture of distorted corner, edge, and face-sharing YGe7 pentagonal bipyramids. There are a spread of Y–Ge bond distances ranging from 2.89–3.35 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Y 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 Y atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Y 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 Y atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al2Ge7 by Materials Project

Er6Al2Ge7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Er–Ge bond distances ranging from 3.01–3.58 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to two equivalent Al and seven Ge atoms. Both Er–Al bond lengths are 3.19 Å. There are a spread of Er–Ge bond distances ranging from 2.99–3.60 Å. In the third Er site, Er is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Er–Al bond lengths are 3.19 Å. There are a spread of Er–Ge bond distances ranging from 3.00–3.04 Å. Al is bonded in a 4-coordinate geometry to four Er and four Ge atoms. There are two shorter (2.68 Å) and two longer (2.70 Å) Al–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er and three Ge atoms. There are one shorter (2.57 Å) and two longer (2.75 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Al, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the fourth Ge site, Ge is bonded to eight Er and four equivalent Ge atoms to form a mixture of distorted edge and face-sharing GeEr8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11Ge10 by Materials Project

Tb11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.89–3.37 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.81–3.48 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.23 Å) and four longer (3.28 Å) Tb–Ge bond lengths. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.93–3.12 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to eight Tb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Tb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb 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 Tb atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Tb and one Ge atom. The Ge–Ge bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Ge2Pd by Materials Project

Ce5PdGe2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to one Ce, two Pd, and four Ge atoms. The Ce–Ce bond length is 2.72 Å. There are one shorter (3.23 Å) and one longer (3.28 Å) Ce–Pd bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.03–3.23 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to one Ce, two Pd, and four Ge atoms. The Ce–Ce bond length is 2.73 Å. There are one shorter (3.22 Å) and one longer (3.28 Å) Ce–Pd bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.04–3.22 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to two Pd and three Ge atoms. There are one shorter (2.98 Å) and one longer (3.07 Å) Ce–Pd bond lengths. There are one shorter (3.03 Å) and two longer (3.30 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to two Pd and three Ge atoms. There are one shorter (2.98 Å) and one longer (3.06 Å) Ce–Pd bond lengths. There are one shorter (3.03 Å) and two longer (3.30 Å) Ce–Ge bond lengths. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to two Pd and three Ge atoms. Both Ce–Pd bond lengths are 2.99 Å. There are one shorter (3.14 Å) and two longer (3.28 Å) Ce–Ge bond lengths. In the sixth Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Pd and three Ge atoms. Both Ce–Pd bond lengths are 3.32 Å. There are a spread of Ce–Ge bond distances ranging from 2.97–3.14 Å. In the seventh Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Pd and three Ge atoms. Both Ce–Pd bond lengths are 3.32 Å. There are a spread of Ce–Ge bond distances ranging from 2.97–3.13 Å. In the eighth Ce site, Ce is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ce–Ge bond distances ranging from 2.99–3.31 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to nine Ce atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to nine Ce atoms. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScMnGe2 by Materials Project

ScMnGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.75–2.98 Å. In the second Sc site, Sc is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing ScGe7 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.76–2.94 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 2.44–2.58 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are two shorter (2.52 Å) and four longer (2.55 Å) Mn–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six Sc, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc and two equivalent Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Mn atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Mn atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Mn, and one Ge atom. The Ge–Ge bond length is 2.59 Å.

36 MATERIALS SCIENCE↗