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DOE OSTI2020

Materials Data on YGe3 by Materials Project

YGe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.97–3.26 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five equivalent Ge atoms. There are one shorter (2.51 Å) and four longer (2.83 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Y and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGe3 by Materials Project

ErGe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.94–3.24 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent Ge atoms. There are one shorter (2.51 Å) and four longer (2.81 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Er and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ge5 by Materials Project

Sm3Ge5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.03–3.51 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.60 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Sm and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZnGe by Materials Project

LiZnGe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to six Zn and six Ge atoms. There are three shorter (2.76 Å) and three longer (2.91 Å) Li–Zn bond lengths. There are three shorter (2.91 Å) and three longer (3.11 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Li–Ge bond lengths are 2.79 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Li and four Ge atoms. There are three shorter (2.56 Å) and one longer (2.77 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.47 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Li, three equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 11-coordinate geometry to six equivalent Li and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ti(GeO3)3 by Materials Project

K2TiGe3O9 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.31 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.29 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.30 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.31 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.31 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.31 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six GeO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six GeO4 tetrahedra. All Ti–O bond lengths are 1.99 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six GeO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.99 Å) Ti–O bond length. There are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two TiO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two TiO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two TiO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two TiO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the seventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.75 Å) and two longer (1.81 Å) Ge–O bond length. In the eighth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.75 Å) and two longer (1.81 Å) Ge–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Ge4+ atom. The O–Ge bond length is 1.76 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Ge4+ atom. The O–Ge bond length is 1.75 Å. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. The O–Ge bond length is 1.75 Å. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Ge4+ atoms. The O–Ge bond length is 1.78 Å. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. The O–Ge bond length is 1.79 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. The O–Ge bond length is 1.79 Å. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Ge4+ atoms. The O–Ge bond length is 1.78 Å. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Ge4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. The O–Ge bond length is 1.74 Å. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two equivalent Ge4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one Ge4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2N2O by Materials Project

Ge2N2O crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to two N3- and two O2- atoms to form corner-sharing GeN2O2 tetrahedra. There is one shorter (1.83 Å) and one longer (1.84 Å) Ge–N bond length. There is one shorter (1.78 Å) and one longer (1.87 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There are a spread of Ge–N bond distances ranging from 1.77–1.85 Å. The Ge–O bond length is 1.96 Å. In the third Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.86 Å) and one longer (1.87 Å) Ge–N bond length. The Ge–O bond length is 1.80 Å. In the fourth Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There are a spread of Ge–N bond distances ranging from 1.83–1.85 Å. The Ge–O bond length is 1.79 Å. In the fifth Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.86 Å) and one longer (1.87 Å) Ge–N bond length. The Ge–O bond length is 1.79 Å. In the sixth Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is one shorter (1.83 Å) and two longer (1.85 Å) Ge–N bond length. The Ge–O bond length is 1.80 Å. In the seventh Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There are a spread of Ge–N bond distances ranging from 1.77–1.87 Å. The Ge–O bond length is 2.02 Å. In the eighth Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There are a spread of Ge–N bond distances ranging from 1.84–1.86 Å. The Ge–O bond length is 1.79 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGe3 by Materials Project

TbGe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.97–3.27 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Tb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tb and five equivalent Ge atoms. There are one shorter (2.50 Å) and four longer (2.82 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tb and five equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGe3 by Materials Project

HoGe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.96–3.26 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ho and five equivalent Ge atoms. There are one shorter (2.50 Å) and four longer (2.82 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ho and five equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(GeRh)4 by Materials Project

Ce3Rh4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Rh and six Ge atoms. There are a spread of Ce–Rh bond distances ranging from 3.17–3.44 Å. There are two shorter (3.15 Å) and four longer (3.20 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded to four equivalent Rh and eight equivalent Ge atoms to form a mixture of face and edge-sharing CeGe8Rh4 cuboctahedra. All Ce–Rh bond lengths are 3.18 Å. All Ce–Ge bond lengths are 3.19 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. There are two shorter (2.45 Å) and two longer (2.52 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Rh atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Ce, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ge4 by Materials Project

Lu3Ge4 crystallizes in the orthorhombic Cmcm 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 2.95–3.05 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.84–3.15 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Lu and three Ge atoms. There are one shorter (2.62 Å) and two longer (2.82 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Lu and four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Os by Materials Project

OsGe3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Os sites. In the first Os site, Os is bonded in a distorted body-centered cubic geometry to fourteen Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.77–3.21 Å. In the second Os site, Os is bonded in a distorted body-centered cubic geometry to fourteen Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.77–3.21 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Os and four Ge atoms. All Ge–Ge bond lengths are 2.77 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Os and eight equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Os and eight equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ge5 by Materials Project

Tb3Ge5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.97–3.49 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.59 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.58 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Tb and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Ge3S14 by Materials Project

Pr6Ge3S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.16 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.13 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.70 Å) and three longer (2.73 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge+3.33+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge+3.33+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge+3.33+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge+3.33+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge+3.33+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Ge3Se14 by Materials Project

Nd6Ge3Se14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.99–3.33 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.98–3.28 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.82 Å) and three longer (2.86 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmGe3 by Materials Project

TmGe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.94–3.23 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tm and five equivalent Ge atoms. There are one shorter (2.50 Å) and four longer (2.82 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Tm and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tm and five equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Ge4 by Materials Project

Tm3Ge4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.96–3.07 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.87–3.15 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tm and three Ge atoms. There are one shorter (2.61 Å) and two longer (2.84 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tm and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tm and four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ge4 by Materials Project

Tb3Ge4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to eight Ge atoms. 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 5-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.93–3.19 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tb and three Ge atoms. There are one shorter (2.62 Å) and two longer (2.88 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Eu2In3Ge4 by Materials Project

Ca2Eu2In3Ge4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five In and six Ge atoms. There are a spread of Ca–In bond distances ranging from 3.45–3.54 Å. There are a spread of Ca–Ge bond distances ranging from 3.17–3.37 Å. Eu is bonded in a 5-coordinate geometry to two equivalent In and five Ge atoms. Both Eu–In bond lengths are 3.56 Å. There are a spread of Eu–Ge bond distances ranging from 3.17–3.24 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Ca, four equivalent Eu, and four Ge atoms to form face-sharing InCa4Eu4Ge4 cuboctahedra. There are two shorter (2.93 Å) and two longer (3.13 Å) In–Ge bond lengths. In the second In site, In is bonded in a 4-coordinate geometry to three equivalent Ca and four Ge atoms. There are a spread of In–Ge bond distances ranging from 2.75–2.88 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, two In, 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 two equivalent Ca, three equivalent Eu, and four In atoms.

36 MATERIALS SCIENCE↗