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DOE OSTI2020

Materials Data on Lu4MgGe4 by Materials Project

MgLu4Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to five Ge atoms to form distorted corner-sharing MgGe5 square pyramids. There are a spread of Mg–Ge bond distances ranging from 2.72–3.09 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.79–3.01 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 2.92–3.20 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Lu, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Mg, six Lu, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Lu, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2Nb3Ge4 by Materials Project

Dy2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.86–3.10 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–Ge bond distances ranging from 2.75–2.87 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Dy, four Nb, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Dy, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Dy, four Nb, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2Nb3Ge4 by Materials Project

Sc2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.77–3.01 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.62–2.80 Å. In the second Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Nb–Ge bond distances ranging from 2.69–2.81 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four Nb, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four Nb, and one Ge atom. The Ge–Ge bond length is 2.76 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sc, six Nb, and one Ge atom.

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Materials Data on DyNiGe3 by Materials Project

DyNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Dy–Ni bond lengths are 3.17 Å. There are a spread of Dy–Ge bond distances ranging from 3.08–3.21 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Dy and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.30–2.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Dy, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Dy, 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 third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Dy, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er2Nb3Ge4 by Materials Project

Er2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.85–3.07 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Ge bond distances ranging from 2.74–2.85 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Er, four Nb, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Er, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Er, four Nb, and one Ge atom. The Ge–Ge bond length is 2.76 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ca4Ge3O11 by Materials Project

Ca4Ge3O11 is Esseneite-derived structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are six inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent GeO4 tetrahedra, edges with four CaO6 octahedra, and edges with two equivalent GeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.52 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.90 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six GeO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. In the fifth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with five GeO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ca–O bond distances ranging from 2.25–2.48 Å. In the sixth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with five GeO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with five CaO6 octahedra, a cornercorner with one GeO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to three Ca and one Ge atom to form a mixture of distorted edge and corner-sharing OCa3Ge tetrahedra. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Ge atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca and two Ge atoms. In the fourth O site, O is bonded in a distorted see-saw-like geometry to three Ca and one Ge atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the sixth O site, O is bonded in a trigonal planar geometry to two Ca and one Ge atom. In the seventh O site, O is bonded in a 4-coordinate geometry to four Ca atoms. In the eighth O site, O is bonded to three Ca and one Ge atom to form a mixture of distorted edge and corner-sharing OCa3Ge trigonal pyramids. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Ge atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Ge atom. In the eleventh O site, O is bonded to three Ca and one Ge atom to form a mixture of distorted edge and corner-sharing OCa3Ge tetrahedra. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Ge atom.

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Materials Data on Li(CeGe)4 by Materials Project

Ce4LiGe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.76–3.26 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.06–3.54 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ce–Ge bond distances ranging from 2.95–3.14 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Ce, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Ce, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Ce, and one Ge atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ho2Nb3Ge4 by Materials Project

Ho2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.85–3.07 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–Ge bond distances ranging from 2.74–2.85 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho, four Nb, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ho, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho, four Nb, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

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Materials Data on Gd2Nb3Ge4 by Materials Project

Gd2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Gd–Ge bond distances ranging from 2.88–3.11 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–Ge bond distances ranging from 2.75–2.90 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.64–2.78 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four Nb, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Gd, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four Nb, and one Ge atom. The Ge–Ge bond length is 2.74 Å.

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Materials Data on Ho4MgGe4 by Materials Project

MgHo4Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.75–3.14 Å. There are two inequivalent Ho sites. In the first 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 2.97–3.30 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.84–3.05 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Ho, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Ho, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Ho, and one Ge atom. The Ge–Ge bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
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Materials Data on LuNiGe3 by Materials Project

LuNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Lu–Ni bond lengths are 3.13 Å. There are a spread of Lu–Ge bond distances ranging from 3.06–3.18 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Lu and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.27–2.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Lu, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.48 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Ni, and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.87 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.49 Å.

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Materials Data on U12Ge3Te20 by Materials Project

U12Ge3Te20 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are seven inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to two equivalent Ge and seven Te atoms. Both U–Ge bond lengths are 3.21 Å. There are a spread of U–Te bond distances ranging from 3.13–3.24 Å. In the second U site, U is bonded to seven Te atoms to form distorted edge-sharing UTe7 pentagonal bipyramids. There are a spread of U–Te bond distances ranging from 3.07–3.27 Å. In the third U site, U is bonded in a 9-coordinate geometry to two equivalent Ge and seven Te atoms. Both U–Ge bond lengths are 3.21 Å. There are a spread of U–Te bond distances ranging from 3.13–3.24 Å. In the fourth U site, U is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of U–Te bond distances ranging from 3.18–3.33 Å. In the fifth U site, U is bonded in a 9-coordinate geometry to one Ge and eight Te atoms. The U–Ge bond length is 3.22 Å. There are a spread of U–Te bond distances ranging from 3.17–3.30 Å. In the sixth U site, U is bonded in a 9-coordinate geometry to one Ge and eight Te atoms. The U–Ge bond length is 3.22 Å. There are a spread of U–Te bond distances ranging from 3.17–3.31 Å. In the seventh U site, U is bonded in a 9-coordinate geometry to one Ge and eight Te atoms. The U–Ge bond length is 3.21 Å. There are a spread of U–Te bond distances ranging from 3.17–3.36 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four U and four equivalent Te atoms to form distorted GeU4Te4 hexagonal bipyramids that share corners with twelve TeU5 trigonal bipyramids, edges with four TeU5 trigonal bipyramids, and faces with two equivalent GeU4Te4 hexagonal bipyramids. All Ge–Te bond lengths are 2.92 Å. In the second Ge site, Ge is bonded to four U and four Te atoms to form distorted GeU4Te4 hexagonal bipyramids that share corners with twelve TeU5 trigonal bipyramids, edges with four TeU5 trigonal bipyramids, and faces with two equivalent GeU4Te4 hexagonal bipyramids. There are two shorter (2.91 Å) and two longer (2.92 Å) Ge–Te bond lengths. There are eleven inequivalent Te sites. In the first Te site, Te is bonded to five U atoms to form a mixture of distorted edge and corner-sharing TeU5 trigonal bipyramids. In the second Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with two equivalent GeU4Te4 hexagonal bipyramids, corners with four equivalent TeU5 trigonal bipyramids, edges with two equivalent GeU4Te4 hexagonal bipyramids, and edges with eight TeU5 trigonal bipyramids. In the third Te site, Te is bonded in a 6-coordinate geometry to four U and two equivalent Ge atoms. In the fourth Te site, Te is bonded in a 6-coordinate geometry to four U and two equivalent Ge atoms. In the fifth Te site, Te is bonded in a 4-coordinate geometry to four U atoms. In the sixth Te site, Te is bonded in a 6-coordinate geometry to four U and two equivalent Ge atoms. In the seventh Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with two equivalent GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, and edges with eight TeU5 trigonal bipyramids. In the eighth Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with five GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, an edgeedge with one GeU4Te4 hexagonal bipyramid, and edges with eight TeU5 trigonal bipyramids. In the ninth Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with five GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, an edgeedge with one GeU4Te4 hexagonal bipyramid, and edges with eight TeU5 trigonal bipyramids. In the tenth Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with three equivalent GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, an edgeedge with one GeU4Te4 hexagonal bipyramid, and edges with eight TeU5 trigonal bipyramids. In the eleventh Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with two equivalent GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, edges with two equivalent GeU4Te4 hexagonal bipyramids, and edges with eight TeU5 trigonal bipyramids.

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Materials Data on Li(HoGe)4 by Materials Project

Ho4LiGe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a distorted T-shaped geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.70–3.17 Å. There are two inequivalent Ho sites. In the first 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 2.97–3.38 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.85–3.03 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Ho, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Ho, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Ho, and one Ge atom.

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Materials Data on Sc2Nb3Ge4 by Materials Project

Sc2Nb3Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 6-coordinate geometry to two equivalent Nb and six Ge atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Sc–Nb bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.59–2.80 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to four equivalent Sc and six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.60–2.94 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.72–3.00 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sc, six Nb, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc, five Nb, and one Ge atom. The Ge–Ge bond length is 2.82 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four Nb, and one Ge atom.

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Materials Data on Li(TmGe)4 by Materials Project

LiTm4Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.66–3.11 Å. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.81–2.99 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.93–3.33 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Tm, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Tm, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Tm, and one Ge atom. The Ge–Ge bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Mg3Ge4 by Materials Project

Mg3Ho2Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.74–3.18 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.76–3.01 Å. Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.95–3.21 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Mg, four equivalent Ho, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Mg, two equivalent Ho, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four Mg, four equivalent Ho, and one Ge atom. The Ge–Ge bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Ge5Rh3 by Materials Project

Sm2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.03–3.32 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.52–2.73 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.42–2.53 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm, three Rh, and two Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to three Rh and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Rh atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sm, three Rh, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNiGe3 by Materials Project

ErNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Er–Ni bond lengths are 3.14 Å. There are a spread of Er–Ge bond distances ranging from 3.07–3.19 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Er and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.28–2.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Er, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Ni, and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.89 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.48 Å.

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