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DOE OSTI2020

Materials Data on Cr11Ge8 by Materials Project

Cr11Ge8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are nine inequivalent Cr sites. In the first Cr site, Cr is bonded in a 6-coordinate geometry to two equivalent Cr and six Ge atoms. There are one shorter (2.42 Å) and one longer (2.49 Å) Cr–Cr bond lengths. There are a spread of Cr–Ge bond distances ranging from 2.51–2.58 Å. In the second Cr site, Cr is bonded to seven Ge atoms to form CrGe7 pentagonal bipyramids that share corners with seven CrGe7 pentagonal bipyramids, edges with three equivalent CrGe6 pentagonal pyramids, faces with two equivalent CrGe7 pentagonal bipyramids, and a faceface with one CrGe6 pentagonal pyramid. There are a spread of Cr–Ge bond distances ranging from 2.63–2.71 Å. In the third Cr site, Cr is bonded to six Ge atoms to form distorted CrGe6 pentagonal pyramids that share corners with three CrGe7 pentagonal bipyramids, corners with three CrGe6 pentagonal pyramids, edges with two equivalent CrGe7 pentagonal bipyramids, an edgeedge with one CrGe6 pentagonal pyramid, and faces with three CrGe7 pentagonal bipyramids. There are a spread of Cr–Ge bond distances ranging from 2.44–2.61 Å. In the fourth Cr site, Cr is bonded to seven Ge atoms to form distorted CrGe7 pentagonal bipyramids that share corners with seven CrGe7 pentagonal bipyramids, corners with two equivalent CrGe6 pentagonal pyramids, an edgeedge with one CrGe7 pentagonal bipyramid, edges with two equivalent CrGe6 pentagonal pyramids, and faces with two equivalent CrGe6 pentagonal pyramids. There are a spread of Cr–Ge bond distances ranging from 2.52–2.71 Å. In the fifth Cr site, Cr is bonded to six Ge atoms to form distorted CrGe6 pentagonal pyramids that share corners with three equivalent CrGe7 pentagonal bipyramids, corners with three CrGe6 pentagonal pyramids, edges with three equivalent CrGe7 pentagonal bipyramids, an edgeedge with one CrGe6 pentagonal pyramid, and faces with two equivalent CrGe7 pentagonal bipyramids. There are a spread of Cr–Ge bond distances ranging from 2.43–2.59 Å. In the sixth Cr site, Cr is bonded to seven Ge atoms to form distorted CrGe7 pentagonal bipyramids that share corners with four CrGe7 pentagonal bipyramids, corners with four CrGe6 pentagonal pyramids, edges with three CrGe7 pentagonal bipyramids, faces with two equivalent CrGe7 pentagonal bipyramids, and faces with two equivalent CrGe6 pentagonal pyramids. There are a spread of Cr–Ge bond distances ranging from 2.48–2.67 Å. In the seventh Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The Cr–Cr bond length is 2.49 Å. There are a spread of Cr–Ge bond distances ranging from 2.47–2.75 Å. In the eighth Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.43–2.78 Å. In the ninth Cr site, Cr is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.52 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Cr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Cr atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to ten Cr atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to nine Cr atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to seven Cr and two equivalent Ge atoms. There are one shorter (2.44 Å) and one longer (2.48 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to eight Cr atoms. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to nine Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn11Ge8 by Materials Project

Mn11Ge8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are nine 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 2.42–2.66 Å. In the second Mn site, Mn is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing MnGe7 pentagonal bipyramids. There are a spread of Mn–Ge bond distances ranging from 2.49–2.71 Å. In the third 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 2.41–2.66 Å. In the fourth 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 2.49–2.55 Å. In the fifth Mn site, Mn is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.43–2.50 Å. In the sixth Mn site, Mn is bonded to seven Ge atoms to form a mixture of face and corner-sharing MnGe7 pentagonal bipyramids. There are a spread of Mn–Ge bond distances ranging from 2.60–2.72 Å. In the seventh Mn site, Mn is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.43–2.82 Å. In the eighth Mn site, Mn is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing MnGe7 pentagonal bipyramids. There are a spread of Mn–Ge bond distances ranging from 2.49–2.73 Å. In the ninth Mn site, Mn is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.42–2.85 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Mn atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to ten Mn atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to nine Mn atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to seven Mn and two equivalent Ge atoms. There are one shorter (2.47 Å) and one longer (2.53 Å) Ge–Ge bond lengths. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to eight Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Zn5Ge6 by Materials Project

Lu4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are three shorter (3.01 Å) and two longer (3.09 Å) Lu–Zn bond lengths. There are a spread of Lu–Ge bond distances ranging from 3.00–3.12 Å. In the second Lu site, Lu is bonded to six Ge atoms to form distorted LuGe6 octahedra that share a cornercorner with one LuGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four LuGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Lu–Ge bond distances ranging from 2.89–3.01 Å. In the third Lu site, Lu is bonded to six Ge atoms to form distorted LuGe6 octahedra that share a cornercorner with one LuGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four LuGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Lu–Ge bond distances ranging from 2.85–2.90 Å. In the fourth Lu site, Lu is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.12 Å) and two longer (3.24 Å) Lu–Zn bond lengths. There are a spread of Lu–Ge bond distances ranging from 2.97–3.13 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.51–2.56 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to two Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.55–2.63 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.50–2.73 Å. In the fourth Zn site, Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with two LuGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four LuGe6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–Ge bond distances ranging from 2.53–2.65 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.51–2.74 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Lu and four Zn atoms to form distorted edge-sharing GeLu3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Lu, one Zn, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the third Ge site, Ge is bonded to three Lu and four Zn atoms to form distorted edge-sharing GeLu3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Lu and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Lu and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni19Ge12 by Materials Project

Ni19Ge12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.67 Å. There are three shorter (2.36 Å) and two longer (2.50 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.64 Å. There are a spread of Ni–Ge bond distances ranging from 2.36–2.57 Å. In the third Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.67 Å. There are a spread of Ni–Ge bond distances ranging from 2.35–2.53 Å. In the fourth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.57–2.66 Å. There are a spread of Ni–Ge bond distances ranging from 2.35–2.54 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six Ge atoms. Both Ni–Ni bond lengths are 2.53 Å. There are a spread of Ni–Ge bond distances ranging from 2.41–2.86 Å. In the sixth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Ge atoms. The Ni–Ni bond length is 2.49 Å. There are a spread of Ni–Ge bond distances ranging from 2.43–2.78 Å. In the seventh Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Ge atoms. The Ni–Ni bond length is 2.53 Å. There are a spread of Ni–Ge bond distances ranging from 2.37–2.86 Å. In the eighth Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. There are a spread of Ni–Ge bond distances ranging from 2.46–2.81 Å. In the ninth Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.54 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.42–2.89 Å. In the tenth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Ge atoms. The Ni–Ni bond length is 2.49 Å. There are a spread of Ni–Ge bond distances ranging from 2.42–2.90 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ni atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to eight Ni atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to nine Ni atoms. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to nine Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Ge9Ir13 by Materials Project

Ho4Ir13Ge9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.06–3.51 Å. All Ho–Ge bond lengths are 3.12 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.16–3.53 Å. There are a spread of Ho–Ge bond distances ranging from 3.08–3.17 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to twelve Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.16–3.53 Å. There are two shorter (3.08 Å) and four longer (3.13 Å) Ho–Ge bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ho and four Ge atoms to form a mixture of distorted corner and edge-sharing IrHo4Ge4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.50 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 3-coordinate geometry to six Ho and three Ge atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Ge bond lengths. In the third Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Ho and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.62 Å) Ir–Ge bond lengths. In the fourth Ir site, Ir is bonded in a 4-coordinate geometry to three Ho and four Ge atoms. There are two shorter (2.48 Å) and two longer (2.54 Å) Ir–Ge bond lengths. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Ho and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.58 Å. In the sixth Ir site, Ir is bonded to four Ho and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing IrHo4Ge4 tetrahedra. There are a spread of Ir–Ge bond distances ranging from 2.47–2.50 Å. In the seventh Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ho and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.43–2.63 Å. In the eighth Ir site, Ir is bonded in a 5-coordinate geometry to two Ho and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.61 Å) Ir–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ho and five Ir atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho and six Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ir atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ir atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho and five Ir atoms. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Zn5Ge6 by Materials Project

Tb4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to two equivalent Zn and six Ge atoms. Both Tb–Zn bond lengths are 3.26 Å. There are a spread of Tb–Ge bond distances ranging from 2.99–3.11 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to five Zn and eight Ge atoms. There are a spread of Tb–Zn bond distances ranging from 2.97–3.12 Å. There are a spread of Tb–Ge bond distances ranging from 3.02–3.54 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to one Zn and six Ge atoms. The Tb–Zn bond length is 3.26 Å. There are a spread of Tb–Ge bond distances ranging from 2.91–3.04 Å. In the fourth Tb site, Tb is bonded in a 2-coordinate geometry to three Zn and eight Ge atoms. There are one shorter (2.97 Å) and two longer (3.05 Å) Tb–Zn bond lengths. There are a spread of Tb–Ge bond distances ranging from 2.98–3.50 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Tb, two Zn, and four Ge atoms. There are one shorter (2.60 Å) and one longer (2.76 Å) Zn–Zn bond lengths. There are a spread of Zn–Ge bond distances ranging from 2.45–2.80 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to two Zn and four Ge atoms. The Zn–Zn bond length is 2.65 Å. There are a spread of Zn–Ge bond distances ranging from 2.57–2.76 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two Tb, one Zn, and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.50–2.68 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to two equivalent Tb, one Zn, and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.50–2.70 Å. In the fifth Zn site, Zn is bonded in a 3-coordinate geometry to three Tb and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.48–2.82 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two Zn, 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 four Tb and four Zn atoms. In the third Ge site, Ge is bonded in a 5-coordinate geometry to six Tb, one Zn, and one Ge atom. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to four Tb and six Zn atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Tb and five Zn atoms. In the sixth Ge site, Ge is bonded in a 6-coordinate geometry to four Tb and two Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Zn3(Ge3O8)2 by Materials Project

Li3Zn3(Ge3O8)2 is Spinel-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six GeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.15 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, and edges with six GeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. There are six inequivalent Ge+3.83+ sites. In the first Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–2.02 Å. In the second Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.87–2.06 Å. In the third Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.91–2.03 Å. In the fourth Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.87–2.05 Å. In the fifth Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.87–2.05 Å. In the sixth Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.91–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with ten OLiZnGe2 trigonal pyramids and edges with two OLi2Ge2 trigonal pyramids. In the second O2- site, O2- is bonded to one Zn2+ and three Ge+3.83+ atoms to form a mixture of distorted corner and edge-sharing OZnGe3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiZnGe2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Zn2+, and two Ge+3.83+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with ten OZnGe3 trigonal pyramids and edges with two OLi2Ge2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiZnGe2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with nine OLi2Ge2 trigonal pyramids and edges with three OZnGe3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three Ge+3.83+ atoms. In the ninth O2- site, O2- is bonded to one Zn2+ and three Ge+3.83+ atoms to form distorted OZnGe3 trigonal pyramids that share corners with ten OLi2Ge2 trigonal pyramids and edges with three OLiZnGe2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Li1+ and two Ge+3.83+ atoms to form distorted OLi2Ge2 trigonal pyramids that share corners with twelve OZnGe3 trigonal pyramids and edges with two OLiZnGe2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with ten OLi2Ge2 trigonal pyramids and edges with three OZnGe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Li1+ and two Ge+3.83+ atoms to form distorted OLi2Ge2 trigonal pyramids that share corners with twelve OZnGe3 trigonal pyramids and edges with two OLiZnGe2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Ge+3.83+ atoms to form distorted OLi2Ge2 trigonal pyramids that share corners with twelve OZnGe3 trigonal pyramids and edges with two OLiZnGe2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with eleven OLi2Ge2 trigonal pyramids and edges with three OZnGe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ge+3.83+ atoms to form distorted OLiGe3 trigonal pyramids that share corners with twelve OZnGe3 trigonal pyramids and edges with two OLi2Ge2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiZnGe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNiGe3 by Materials Project

TbNiGe3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tb–Ni bond lengths are 3.16 Å. There are a spread of Tb–Ge bond distances ranging from 3.08–3.21 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tb–Ni bond lengths are 3.16 Å. There are a spread of Tb–Ge bond distances ranging from 3.08–3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.29–2.36 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.29–2.36 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Ge atoms. All Ge–Ge bond lengths are 2.90 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Ni, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.49 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Zn5Ge6 by Materials Project

Y4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.17 Å) and two longer (3.26 Å) Y–Zn bond lengths. There are a spread of Y–Ge bond distances ranging from 3.04–3.18 Å. In the second Y site, Y is bonded to six Ge atoms to form distorted YGe6 octahedra that share a cornercorner with one YGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four YGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Y–Ge bond distances ranging from 2.89–2.97 Å. In the third Y site, Y is bonded to six Ge atoms to form distorted YGe6 octahedra that share a cornercorner with one YGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four YGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Y–Ge bond distances ranging from 2.95–3.03 Å. In the fourth Y site, Y is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are a spread of Y–Zn bond distances ranging from 3.05–3.12 Å. There are a spread of Y–Ge bond distances ranging from 3.02–3.13 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.75 Å. In the second Zn site, Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with two YGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four YGe6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Zn–Ge bond distances ranging from 2.55–2.67 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.75 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to two Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.53–2.64 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.63 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Y and four Zn atoms to form distorted edge-sharing GeY3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Y, one Zn, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded to three Y and four Zn atoms to form distorted edge-sharing GeY3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Y and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Y and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Zn5Ge6 by Materials Project

Dy4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.10 Å) and two longer (3.24 Å) Dy–Zn bond lengths. There are a spread of Dy–Ge bond distances ranging from 3.00–3.18 Å. In the second Dy site, Dy is bonded to six Ge atoms to form a mixture of distorted edge and corner-sharing DyGe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Dy–Ge bond distances ranging from 2.89–2.98 Å. In the third Dy site, Dy is bonded to six Ge atoms to form a mixture of distorted edge and corner-sharing DyGe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Dy–Ge bond distances ranging from 2.94–3.04 Å. In the fourth Dy site, Dy is bonded in a 12-coordinate geometry to five Zn and seven Ge atoms. There are a spread of Dy–Zn bond distances ranging from 3.00–3.12 Å. There are a spread of Dy–Ge bond distances ranging from 3.03–3.46 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.56–2.73 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.72 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.53–2.72 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to two Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.55–2.66 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.55–2.60 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Dy and four Zn atoms to form distorted edge-sharing GeDy3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Dy, one Zn, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the third Ge site, Ge is bonded to three Dy and four Zn atoms to form distorted edge-sharing GeDy3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Dy and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to four Dy and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sn2Ge5O17 by Materials Project

Na4Sn2Ge5O17 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.55 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.93 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.51 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.75 Å) and two longer (1.79 Å) Ge–O bond length. In the sixth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na and two Ge atoms. In the second O site, O is bonded in a trigonal planar geometry to one Na and two Ge atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na, one Sn, and one Ge atom. In the fifth O site, O is bonded in a distorted trigonal pyramidal geometry to two Na, one Sn, and one Ge atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Ge atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na, one Sn, and one Ge atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Ge atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Ge atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Na and two Ge atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Sn, and one Ge atom. In the seventeenth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the eighteenth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Mg5Ge6 by Materials Project

Mg5Pr4Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with six PrGe6 octahedra, corners with four MgGe4 tetrahedra, and edges with five MgGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Mg–Ge bond distances ranging from 2.73–2.79 Å. In the second Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with two PrGe6 octahedra, corners with eight MgGe4 tetrahedra, edges with four PrGe6 octahedra, and edges with two MgGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mg–Ge bond distances ranging from 2.74–2.80 Å. In the third Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with two equivalent PrGe6 octahedra, corners with six MgGe4 tetrahedra, edges with three PrGe6 octahedra, and edges with two equivalent MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mg–Ge bond distances ranging from 2.67–2.87 Å. In the fourth Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with two equivalent PrGe6 octahedra, corners with nine MgGe4 tetrahedra, edges with two equivalent PrGe6 octahedra, and an edgeedge with one MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–Ge bond distances ranging from 2.63–2.92 Å. In the fifth Mg site, Mg is bonded to four Ge atoms to form MgGe4 tetrahedra that share corners with two equivalent PrGe6 octahedra, corners with seven MgGe4 tetrahedra, edges with three PrGe6 octahedra, and edges with two equivalent MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mg–Ge bond distances ranging from 2.71–2.85 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.18–3.40 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.19–3.24 Å. In the third Pr site, Pr is bonded to six Ge atoms to form PrGe6 octahedra that share a cornercorner with one PrGe6 octahedra, corners with six MgGe4 tetrahedra, edges with four PrGe6 octahedra, and edges with seven MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Pr–Ge bond distances ranging from 3.09–3.24 Å. In the fourth Pr site, Pr is bonded to six Ge atoms to form PrGe6 octahedra that share a cornercorner with one PrGe6 octahedra, corners with eight MgGe4 tetrahedra, edges with four PrGe6 octahedra, and edges with five MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Pr–Ge bond distances ranging from 3.06–3.19 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four Mg and three Pr atoms. In the second Ge site, Ge is bonded to four Mg and three Pr atoms to form distorted edge-sharing GePr3Mg4 pentagonal bipyramids. In the third Ge site, Ge is bonded to four Mg and three Pr atoms to form distorted edge-sharing GePr3Mg4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Pr, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Pr, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ge9Ir13 by Materials Project

Sm4Ir13Ge9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.20–3.54 Å. There are a spread of Sm–Ge bond distances ranging from 3.12–3.21 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.10–3.51 Å. There are two shorter (3.15 Å) and four longer (3.16 Å) Sm–Ge bond lengths. In the third Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.19–3.54 Å. There are two shorter (3.12 Å) and four longer (3.15 Å) Sm–Ge bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to two Sm and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.63 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.63 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to three Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.46–2.58 Å. In the fourth Ir site, Ir is bonded to four Sm and four Ge atoms to form a mixture of distorted edge and corner-sharing IrSm4Ge4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ir–Ge bond lengths. In the fifth Ir site, Ir is bonded in a 3-coordinate geometry to six Sm and three Ge atoms. There are two shorter (2.44 Å) and one longer (2.46 Å) Ir–Ge bond lengths. In the sixth Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Sm and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Ir–Ge bond lengths. In the seventh Ir site, Ir is bonded to four Sm and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing IrSm4Ge4 tetrahedra. There are a spread of Ir–Ge bond distances ranging from 2.48–2.52 Å. In the eighth Ir site, Ir is bonded in a 4-coordinate geometry to three Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.49–2.55 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Sm and five Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ir atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Ir atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm and six Ir atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Ir atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc7Cr5Ge9 by Materials Project

Sc7Cr5Ge9 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 9-coordinate geometry to two equivalent Cr and seven Ge atoms. Both Sc–Cr bond lengths are 2.87 Å. There are a spread of Sc–Ge bond distances ranging from 2.85–3.20 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 2.61–2.99 Å. In the third Sc site, Sc is bonded to seven Ge atoms to form distorted ScGe7 pentagonal bipyramids that share an edgeedge with one ScGe7 pentagonal bipyramid and faces with two equivalent ScCrGe6 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.63–2.97 Å. In the fourth Sc site, Sc is bonded to one Cr and six Ge atoms to form distorted ScCrGe6 pentagonal bipyramids that share an edgeedge with one ScCrGe6 pentagonal bipyramid and faces with two equivalent ScGe7 pentagonal bipyramids. The Sc–Cr bond length is 2.77 Å. There are a spread of Sc–Ge bond distances ranging from 2.64–2.97 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 11-coordinate geometry to three Sc, four equivalent Cr, and four Ge atoms. All Cr–Cr bond lengths are 2.70 Å. There are two shorter (2.48 Å) and two longer (2.57 Å) Cr–Ge bond lengths. In the second Cr site, Cr is bonded in a 6-coordinate geometry to one Cr and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.53–2.81 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent Cr atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to six Sc, two equivalent Cr, and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.66 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six Sc, three Cr, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the sixth Ge site, Ge is bonded in a 11-coordinate geometry to three Sc, six Cr, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Ni17Ge8 by Materials Project

Ca5Ni17Ge8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to nine Ni and seven Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.99–3.27 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.38 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to ten Ni and six Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.83–3.36 Å. There are a spread of Ca–Ge bond distances ranging from 3.32–3.49 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to twelve Ni and six Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.80–3.31 Å. There are two shorter (3.11 Å) and four longer (3.22 Å) Ca–Ge bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ca, six Ni, and two Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.44–2.48 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Ca, five Ni, and four Ge atoms. There are two shorter (2.53 Å) and two longer (2.57 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.45–2.75 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three Ca, five Ni, and four Ge atoms. There are two shorter (2.60 Å) and two longer (2.61 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.37–2.65 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ni bond lengths. There are one shorter (2.34 Å) and two longer (2.36 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to two Ca, six Ni, and three Ge atoms. The Ni–Ni bond length is 2.75 Å. There are one shorter (2.37 Å) and two longer (2.41 Å) Ni–Ge bond lengths. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Ca, six Ni, and three Ge atoms. The Ni–Ni bond length is 2.55 Å. There are one shorter (2.36 Å) and two longer (2.43 Å) Ni–Ge bond lengths. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Ge atoms. All Ni–Ge bond lengths are 2.34 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to three Ca, three Ni, and four Ge atoms. The Ni–Ni bond length is 2.48 Å. There are a spread of Ni–Ge bond distances ranging from 2.31–2.45 Å. In the ninth Ni site, Ni is bonded to four Ca, four equivalent Ni, and four Ge atoms to form distorted face-sharing NiCa4Ni4Ge4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Ni–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to five Ca and seven Ni atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to five Ca and seven Ni atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Ca and eight Ni atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to four Ca and six Ni atoms. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Ca and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Zn5Ge6 by Materials Project

Er4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.16 Å) and two longer (3.27 Å) Er–Zn bond lengths. There are a spread of Er–Ge bond distances ranging from 3.02–3.17 Å. In the second Er site, Er is bonded to six Ge atoms to form distorted ErGe6 octahedra that share a cornercorner with one ErGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four ErGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Er–Ge bond distances ranging from 2.88–2.94 Å. In the third Er site, Er is bonded to six Ge atoms to form distorted ErGe6 octahedra that share a cornercorner with one ErGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four ErGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Er–Ge bond distances ranging from 2.93–3.02 Å. In the fourth Er site, Er is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are a spread of Er–Zn bond distances ranging from 3.04–3.12 Å. There are a spread of Er–Ge bond distances ranging from 3.02–3.12 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.75 Å. In the second Zn site, Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with two ErGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four ErGe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Zn–Ge bond distances ranging from 2.55–2.66 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.74 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to two Er and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.54–2.64 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er and four Ge atoms. There are two shorter (2.51 Å) and two longer (2.60 Å) Zn–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Er and four Zn atoms to form distorted edge-sharing GeEr3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Er, one Zn, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded to three Er and four Zn atoms to form distorted edge-sharing GeEr3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Er and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Er and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge11N11O5 by Materials Project

Ge11N11O5 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are seven inequivalent Ge+3.91+ sites. In the first Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and three O2- atoms to form GeN3O3 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There is two shorter (1.97 Å) and one longer (1.98 Å) Ge–N bond length. There are two shorter (1.95 Å) and one longer (2.14 Å) Ge–O bond lengths. In the second Ge+3.91+ site, Ge+3.91+ is bonded to three equivalent N3- and three equivalent O2- atoms to form GeN3O3 octahedra that share corners with three equivalent GeN3O tetrahedra and edges with six GeN3O3 octahedra. All Ge–N bond lengths are 2.01 Å. All Ge–O bond lengths are 1.96 Å. In the third Ge+3.91+ site, Ge+3.91+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. All Ge–N bond lengths are 1.91 Å. The Ge–O bond length is 1.93 Å. In the fourth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. All Ge–N bond lengths are 1.90 Å. In the fifth Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with five GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 2.01–2.04 Å. The Ge–O bond length is 1.95 Å. In the sixth Ge+3.91+ site, Ge+3.91+ is bonded to six N3- atoms to form GeN6 octahedra that share corners with six GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are three shorter (2.02 Å) and three longer (2.06 Å) Ge–N bond lengths. In the seventh Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is three shorter (1.94 Å) and one longer (1.95 Å) Ge–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second N3- site, N3- is bonded to four Ge+3.91+ atoms to form a mixture of distorted corner and edge-sharing NGe4 trigonal pyramids. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the fourth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the fifth N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted corner-sharing NGe4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ge+3.91+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge+3.91+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co29Ge13O56 by Materials Project

Co29Ge13O56 is Spinel-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are eleven inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.13 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.13 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.12 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.12 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are one shorter (2.10 Å) and five longer (2.11 Å) Co–O bond lengths. In the seventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.12 Å. In the eighth Co site, Co is bonded to four O atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.95 Å) and three longer (1.96 Å) Co–O bond length. In the ninth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.12 Å. In the tenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.12 Å. In the eleventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Co–O bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is two shorter (1.80 Å) and two longer (1.81 Å) Ge–O bond length. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is three shorter (1.80 Å) and one longer (1.81 Å) Ge–O bond length. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. All Ge–O bond lengths are 1.80 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. All Ge–O bond lengths are 1.81 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is one shorter (1.80 Å) and three longer (1.81 Å) Ge–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the sixth O site, O is bonded to four Co atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the twelfth O site, O is bonded to four Co atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to three equivalent Co and one Ge atom. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom.

36 MATERIALS SCIENCE↗