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DOE OSTI2020

Materials Data on Nd3CoGe2 by Materials Project

Nd3CoGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to one Co and five Ge atoms. The Nd–Co bond length is 2.88 Å. There are a spread of Nd–Ge bond distances ranging from 3.06–3.35 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to two equivalent Co and five Ge atoms. Both Nd–Co bond lengths are 2.87 Å. There are a spread of Nd–Ge bond distances ranging from 3.04–3.67 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to three equivalent Co and five Ge atoms. There are two shorter (3.07 Å) and one longer (3.12 Å) Nd–Co bond lengths. There are a spread of Nd–Ge bond distances ranging from 2.99–3.15 Å. Co is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. There are one shorter (2.53 Å) and two longer (2.55 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Nd and two equivalent Co atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Nd and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3NiGe2 by Materials Project

Dy3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Dy–Ni bond length is 2.84 Å. There are a spread of Dy–Ge bond distances ranging from 2.98–3.19 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Dy–Ni bond lengths are 2.80 Å. There are a spread of Dy–Ge bond distances ranging from 2.99–3.62 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (2.95 Å) and two longer (3.01 Å) Dy–Ni bond lengths. There are a spread of Dy–Ge bond distances ranging from 2.99–3.08 Å. Ni is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are one shorter (2.49 Å) and two longer (2.52 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Dy and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Ge13Ru4 by Materials Project

Nd3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Nd–Ru bond lengths are 3.24 Å. There are eight shorter (3.25 Å) and four longer (3.27 Å) Nd–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Nd, two equivalent Ru, and one Ge atom. The Ge–Ge bond length is 3.01 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ge13Ru4 by Materials Project

Lu3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Lu–Ru bond lengths are 3.17 Å. There are eight shorter (3.13 Å) and four longer (3.20 Å) Lu–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.48 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Lu, two equivalent Ru, and two Ge atoms. There are one shorter (2.67 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Ge13Os4 by Materials Project

Tm3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Tm–Os bond lengths are 3.20 Å. There are eight shorter (3.18 Å) and four longer (3.24 Å) Tm–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ge atoms. All Os–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Tm, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 3.02 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAl3Ge by Materials Project

Al3GeTi crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti, six Al, and two equivalent Ge atoms to form distorted TiTi4Al6Ge2 cuboctahedra that share corners with four equivalent TiTi4Al6Ge2 cuboctahedra, corners with four equivalent AlAl10Ge2 cuboctahedra, corners with two equivalent AlAl4Ge5 square pyramids, edges with twelve AlTi4Al8 cuboctahedra, faces with five AlTi4Al8 cuboctahedra, and faces with eight equivalent TiTi4Al6Ge2 cuboctahedra. All Ti–Ti bond lengths are 2.83 Å. There are two shorter (2.83 Å) and four longer (2.85 Å) Ti–Al bond lengths. Both Ti–Ge bond lengths are 2.73 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Al and five Ge atoms to form distorted AlAl4Ge5 square pyramids that share corners with four equivalent TiTi4Al6Ge2 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, corners with four equivalent AlAl4Ge5 square pyramids, edges with twelve AlTi4Al8 cuboctahedra, faces with five AlTi4Al8 cuboctahedra, and faces with four equivalent AlAl4Ge5 square pyramids. All Al–Al bond lengths are 2.91 Å. There are one shorter (2.54 Å) and four longer (2.84 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Ti and five Ge atoms. There are one shorter (2.57 Å) and four longer (2.84 Å) Al–Ge bond lengths. In the third Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with four equivalent AlAl4Ge5 square pyramids, edges with eight equivalent TiTi4Al6Ge2 cuboctahedra, edges with eight equivalent AlAl10Ge2 cuboctahedra, faces with four equivalent TiTi4Al6Ge2 cuboctahedra, faces with twelve AlTi4Al8 cuboctahedra, and a faceface with one AlAl4Ge5 square pyramid. There are four shorter (2.83 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiTi4Al6Ge2 cuboctahedra, edges with eight equivalent AlAl10Ge2 cuboctahedra, edges with four equivalent AlAl4Ge5 square pyramids, faces with four equivalent TiTi4Al6Ge2 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.88 Å. In the fifth Al site, Al is bonded to ten Al and two equivalent Ge atoms to form distorted AlAl10Ge2 cuboctahedra that share corners with four equivalent TiTi4Al6Ge2 cuboctahedra, corners with four equivalent AlAl10Ge2 cuboctahedra, edges with four equivalent TiTi4Al6Ge2 cuboctahedra, edges with eight AlTi4Al8 cuboctahedra, edges with four equivalent AlAl4Ge5 square pyramids, a faceface with one TiTi4Al6Ge2 cuboctahedra, faces with twelve AlTi4Al8 cuboctahedra, and faces with two equivalent AlAl4Ge5 square pyramids. All Al–Al bond lengths are 2.83 Å. Both Al–Ge bond lengths are 2.78 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ti and five Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ge13Ir4 by Materials Project

Lu3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Lu–Ir bond lengths are 3.19 Å. There are eight shorter (3.12 Å) and four longer (3.24 Å) Lu–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Lu, two equivalent Ir, and two Ge atoms. There are one shorter (2.61 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ge13Ir4 by Materials Project

Er3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Er–Ir bond lengths are 3.19 Å. There are eight shorter (3.13 Å) and four longer (3.24 Å) Er–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Er, two equivalent Ir, and two Ge atoms. There are one shorter (2.64 Å) and one longer (3.09 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ge13Ir4 by Materials Project

Pr3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Pr–Ir bond lengths are 3.24 Å. There are eight shorter (3.20 Å) and four longer (3.29 Å) Pr–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.53 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Pr, two equivalent Ir, and two Ge atoms. There are one shorter (2.66 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Co4Ge13 by Materials Project

Tb3Co4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Ge atoms. All Tb–Co bond lengths are 3.10 Å. There are four shorter (3.08 Å) and eight longer (3.10 Å) Tb–Ge bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ge atoms. All Co–Ge bond lengths are 2.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Tb, two equivalent Co, and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.69–2.99 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(GeAs)3 by Materials Project

KGe3As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of K–As bond distances ranging from 3.34–3.74 Å. There are three inequivalent Ge+2.67+ sites. In the first Ge+2.67+ site, Ge+2.67+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.50 Å. In the second Ge+2.67+ site, Ge+2.67+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. All Ge–As bond lengths are 2.52 Å. In the third Ge+2.67+ site, Ge+2.67+ is bonded in a water-like geometry to two equivalent As3- atoms. Both Ge–As bond lengths are 2.57 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent K1+ and three Ge+2.67+ atoms to form distorted AsK3Ge3 octahedra that share corners with two equivalent AsK2Ge3 square pyramids, edges with four equivalent AsK3Ge3 octahedra, and edges with three equivalent AsK2Ge3 square pyramids. In the second As3- site, As3- is bonded to two equivalent K1+ and three Ge+2.67+ atoms to form distorted AsK2Ge3 square pyramids that share corners with two equivalent AsK3Ge3 octahedra, edges with three equivalent AsK3Ge3 octahedra, and edges with two equivalent AsK2Ge3 square pyramids. The corner-sharing octahedral tilt angles are 19°. In the third As3- site, As3- is bonded in a rectangular see-saw-like geometry to one K1+ and three Ge+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ge13Ir4 by Materials Project

Dy3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Dy–Ir bond lengths are 3.20 Å. There are eight shorter (3.14 Å) and four longer (3.25 Å) Dy–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Dy, two equivalent Ir, and two Ge atoms. There are one shorter (2.64 Å) and one longer (3.10 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ge13Os4 by Materials Project

Y3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Y–Os bond lengths are 3.22 Å. There are eight shorter (3.21 Å) and four longer (3.25 Å) Y–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ge atoms. All Os–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 3.02 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaMnGe by Materials Project

TaMnGe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five Ge atoms. There are four shorter (2.67 Å) and one longer (2.71 Å) Ta–Ge bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five Ge atoms. There are four shorter (2.67 Å) and one longer (2.73 Å) Ta–Ge bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four Ge atoms. There are two shorter (2.44 Å) and two longer (2.50 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.45–2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ta and three Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Ta and six Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuGe3Rh by Materials Project

EuRhGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to five equivalent Rh and twelve Ge atoms. There are four shorter (3.51 Å) and one longer (3.54 Å) Eu–Rh bond lengths. There are a spread of Eu–Ge bond distances ranging from 3.26–3.42 Å. Rh is bonded in a 5-coordinate geometry to five equivalent Eu and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.46 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Eu, two equivalent Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.75 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to four equivalent Eu, one Rh, and four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ge13Ru4 by Materials Project

Pr3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Pr–Ru bond lengths are 3.24 Å. There are eight shorter (3.25 Å) and four longer (3.27 Å) Pr–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Pr, two equivalent Ru, and one Ge atom. The Ge–Ge bond length is 3.03 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ge13Rh4 by Materials Project

Er3Rh4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to four equivalent Rh and twelve equivalent Ge atoms. All Er–Rh bond lengths are 3.19 Å. There are eight shorter (3.13 Å) and four longer (3.23 Å) Er–Ge bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ge atoms. All Rh–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Er, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 3.10 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe2Au5 by Materials Project

BaAu5Ge2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to fourteen Au and three Ge atoms. There are a spread of Ba–Au bond distances ranging from 3.45–3.79 Å. There are a spread of Ba–Ge bond distances ranging from 3.72–3.80 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to three equivalent Ba, five Au, and three Ge atoms. There are a spread of Au–Au bond distances ranging from 2.87–3.12 Å. There are a spread of Au–Ge bond distances ranging from 2.59–2.83 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to three equivalent Ba, two equivalent Au, and two Ge atoms. There are one shorter (2.53 Å) and one longer (2.90 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 3-coordinate geometry to two equivalent Ba, two equivalent Au, and three Ge atoms. There are a spread of Au–Ge bond distances ranging from 2.58–2.85 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to one Ba and eight Au atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to two equivalent Ba and five Au atoms.

36 MATERIALS SCIENCE↗