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DOE OSTI2020

Materials Data on BaGe3O8 by Materials Project

BaGe3O8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six GeO6 octahedra, edges with four equivalent BaO12 cuboctahedra, edges with six GeO6 octahedra, and faces with two GeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of Ba–O bond distances ranging from 2.88–3.13 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with four equivalent BaO12 cuboctahedra, corners with two GeO6 octahedra, edges with two equivalent BaO12 cuboctahedra, and edges with four GeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ge–O bond distances ranging from 1.88–1.98 Å. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three GeO6 octahedra, edges with two equivalent BaO12 cuboctahedra, edges with three GeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ge–O bond distances ranging from 1.85–2.02 Å. In the third Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three GeO6 octahedra, edges with two equivalent BaO12 cuboctahedra, edges with three GeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ge–O bond distances ranging from 1.85–2.02 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ba and three Ge atoms. In the second O site, O is bonded in a distorted water-like geometry to two equivalent Ba and two Ge atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ba and three Ge atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Ba and three Ge atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ba and three Ge atoms. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Ba and two Ge atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Ge atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ge5 by Materials Project

Pr3Ge5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.07–3.55 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.11–3.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Pr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.71 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Pr and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10(SnGe)3 by Materials Project

Nb10(SnGe)3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to four Sn and two equivalent Ge atoms. There are a spread of Nb–Sn bond distances ranging from 2.78–3.05 Å. Both Nb–Ge bond lengths are 2.75 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to three equivalent Sn and three Ge atoms. There are one shorter (2.89 Å) and two longer (3.07 Å) Nb–Sn bond lengths. There are one shorter (2.72 Å) and two longer (2.76 Å) Nb–Ge bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two Sn and four Ge atoms. There are one shorter (2.80 Å) and one longer (2.83 Å) Nb–Sn bond lengths. There are two shorter (2.79 Å) and two longer (3.04 Å) Nb–Ge bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to three Sn and three Ge atoms. There are one shorter (2.87 Å) and two longer (3.05 Å) Nb–Sn bond lengths. There are one shorter (2.71 Å) and two longer (2.77 Å) Nb–Ge bond lengths. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, three Sn, and one Ge atom. There are one shorter (2.61 Å) and one longer (2.63 Å) Nb–Nb bond lengths. All Nb–Sn bond lengths are 2.87 Å. The Nb–Ge bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Nb atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to ten Nb atoms. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight Nb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Nb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce3Ni2Ge7 by Materials Project

Ce3Ni2Ge7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to four equivalent Ni and ten Ge atoms. All Ce–Ni bond lengths are 3.34 Å. There are a spread of Ce–Ge bond distances ranging from 3.16–3.25 Å. In the second Ce site, Ce is bonded to twelve Ge atoms to form a mixture of distorted corner and face-sharing CeGe12 cuboctahedra. There are a spread of Ce–Ge bond distances ranging from 3.02–3.09 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Ce and five Ge atoms. There are one shorter (2.36 Å) and four longer (2.37 Å) Ni–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four Ce and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the third Ge site, Ge is bonded in a 12-coordinate geometry to four Ce and two equivalent Ni atoms. In the fourth Ge site, Ge is bonded in a square co-planar geometry to four equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ge3Rh by Materials Project

Ce2RhGe3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Rh and ten Ge atoms to form a mixture of edge and face-sharing CeGe10Rh2 cuboctahedra. Both Ce–Rh bond lengths are 3.19 Å. There are a spread of Ce–Ge bond distances ranging from 3.19–3.36 Å. In the second Ce site, Ce is bonded to four equivalent Rh and eight Ge atoms to form a mixture of edge and face-sharing CeGe8Rh4 cuboctahedra. All Ce–Rh bond lengths are 3.19 Å. There are a spread of Ce–Ge bond distances ranging from 3.15–3.38 Å. Rh is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Rh–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. All Ge–Ge bond lengths are 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Ce, two equivalent Rh, and one Ge atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Ce, one Rh, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V10(SiGe)3 by Materials Project

V10(GeSi)3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to two equivalent Ge and four Si atoms. Both V–Ge bond lengths are 2.60 Å. There are a spread of V–Si bond distances ranging from 2.49–2.74 Å. In the second V site, V is bonded in a 6-coordinate geometry to three Ge and three equivalent Si atoms. There are one shorter (2.53 Å) and two longer (2.60 Å) V–Ge bond lengths. There are one shorter (2.49 Å) and two longer (2.73 Å) V–Si bond lengths. In the third V site, V is bonded in a 6-coordinate geometry to four Ge and two Si atoms. There are two shorter (2.59 Å) and two longer (2.74 Å) V–Ge bond lengths. There are one shorter (2.49 Å) and one longer (2.54 Å) V–Si bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to three Ge and three Si atoms. There are one shorter (2.56 Å) and two longer (2.60 Å) V–Ge bond lengths. There are one shorter (2.47 Å) and two longer (2.74 Å) V–Si bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V, one Ge, and three Si atoms. There are one shorter (2.38 Å) and one longer (2.43 Å) V–V bond lengths. The V–Ge bond length is 2.56 Å. There are one shorter (2.51 Å) and two longer (2.52 Å) V–Si bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight V and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.41 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten V atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten V atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ge3Pt by Materials Project

Sm2PtGe3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Pt and ten Ge atoms to form a mixture of face and edge-sharing SmGe10Pt2 cuboctahedra. Both Sm–Pt bond lengths are 3.15 Å. There are a spread of Sm–Ge bond distances ranging from 3.21–3.27 Å. In the second Sm site, Sm is bonded to four equivalent Pt and eight Ge atoms to form a mixture of face and edge-sharing SmGe8Pt4 cuboctahedra. All Sm–Pt bond lengths are 3.26 Å. There are a spread of Sm–Ge bond distances ranging from 3.13–3.24 Å. Pt is bonded in a 3-coordinate geometry to six Sm and three Ge atoms. There are one shorter (2.44 Å) and two longer (2.46 Å) Pt–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. There are one shorter (2.49 Å) and two longer (2.53 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Sm, two equivalent Pt, and one Ge atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Sm, one Pt, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ge17 by Materials Project

KK2Ge17 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one K2Ge17 framework. In the K2Ge17 framework, K is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of K–Ge bond distances ranging from 3.46–3.68 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent K and four Ge atoms. All Ge–Ge bond lengths are 2.59 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent K and four Ge atoms. There are two shorter (2.55 Å) and one longer (2.60 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on HoGePd by Materials Project

HoPdGe 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 six Pd and six Ge atoms. There are a spread of Ho–Pd bond distances ranging from 2.96–3.15 Å. There are a spread of Ho–Ge bond distances ranging from 3.06–3.25 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.13 Å) Ho–Pd bond lengths. There are four shorter (3.10 Å) and two longer (3.22 Å) Ho–Ge bond lengths. In the third Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are four shorter (3.22 Å) and two longer (3.24 Å) Ho–Pd bond lengths. There are two shorter (3.00 Å) and four longer (3.04 Å) Ho–Ge bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Ho, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.02 Å. There are two shorter (2.56 Å) and one longer (2.59 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.58–2.82 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ho and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ho, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ge5 by Materials Project

Ba3Ge5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.70 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.42–3.61 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Ba and four Ge atoms. Both Ge–Ge bond lengths are 2.74 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Zr2Ge5O17 by Materials Project

Na4Zr2Ge5O17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two 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 2.32–2.64 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.96 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 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 three equivalent ZrO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.75 Å) and two longer (1.80 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 two equivalent ZrO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na, one Zr, and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom. In the third O site, O is bonded to two equivalent Na, one Zr, and one Ge atom to form distorted edge-sharing ONa2ZrGe trigonal pyramids. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Ge atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Na and two Ge atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Ge atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGePd by Materials Project

DyPdGe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Dy–Pd bond distances ranging from 2.96–3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.06–3.23 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.13 Å) Dy–Pd bond lengths. There are four shorter (3.12 Å) and two longer (3.20 Å) Dy–Ge bond lengths. In the third Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are four shorter (3.22 Å) and two longer (3.23 Å) Dy–Pd bond lengths. There are two shorter (3.01 Å) and four longer (3.04 Å) Dy–Ge bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Dy, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.03 Å. There are two shorter (2.55 Å) and one longer (2.58 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.83 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Ge5 by Materials Project

Ce3Ge5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.02–3.53 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.04–3.54 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Ce and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.65 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.63 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six Ce and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe6 by Materials Project

BaGe6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to eighteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.38–3.81 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.55–2.64 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Ba and four Ge atoms. There are one shorter (2.58 Å) and two longer (2.60 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Ba and four Ge atoms. The Ge–Ge bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sn2Ge5O17 by Materials Project

Na4Sn2Ge5O17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two 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 2.30–2.55 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 2.40–2.87 Å. 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 2.07–2.12 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 two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.75 Å) and two longer (1.79 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 three equivalent 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 third 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 51–54°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the second O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form distorted edge-sharing ONa2SnGe trigonal pyramids. In the third O site, O is bonded in a 3-coordinate geometry to one Na and two Ge atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Na and two Ge atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Na, one Sn, and one Ge atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Ge atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. 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 trigonal planar geometry to one Na, one Sn, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGe4(PbO4)3 by Materials Project

NaGe4(PbO4)3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.73 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent PbO5 square pyramids and corners with six GeO4 tetrahedra. There are four shorter (2.32 Å) and two longer (3.01 Å) Na–O bond lengths. There are two inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.73 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with five GeO4 tetrahedra, and an edgeedge with one GeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Pb–O bond distances ranging from 2.28–2.64 Å. There are three inequivalent Ge+3.75+ sites. In the first Ge+3.75+ site, Ge+3.75+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one GeO6 octahedra, corners with two equivalent PbO5 square pyramids, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the second Ge+3.75+ site, Ge+3.75+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra, an edgeedge with one GeO6 octahedra, and an edgeedge with one PbO5 square pyramid. There are a spread of Ge–O bond distances ranging from 1.89–1.97 Å. In the third Ge+3.75+ site, Ge+3.75+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one GeO6 octahedra, a cornercorner with one PbO5 square pyramid, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–80°. There is one shorter (1.74 Å) and three longer (1.79 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb+2.67+ and two Ge+3.75+ atoms. In the second O2- site, O2- is bonded to one Na1+, two Pb+2.67+, and one Ge+3.75+ atom to form distorted ONaGePb2 trigonal pyramids that share corners with four ONaGePb2 trigonal pyramids and edges with three ONa2GePb trigonal pyramids. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.67+ and one Ge+3.75+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb+2.67+ and two Ge+3.75+ atoms. In the fifth O2- site, O2- is bonded to two Na1+, one Pb+2.67+, and one Ge+3.75+ atom to form a mixture of distorted corner and edge-sharing ONa2GePb trigonal pyramids. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb+2.67+, and one Ge+3.75+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb+2.67+ and two equivalent Ge+3.75+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ge2Rh by Materials Project

Ho2RhGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Rh and six Ge atoms. Both Ho–Rh bond lengths are 3.05 Å. There are a spread of Ho–Ge bond distances ranging from 2.99–3.09 Å. In the second Ho site, Ho is bonded in a 11-coordinate geometry to four equivalent Rh and seven Ge atoms. There are a spread of Ho–Rh bond distances ranging from 3.01–3.25 Å. There are a spread of Ho–Ge bond distances ranging from 2.98–3.30 Å. Rh is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.72 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho, one Rh, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ho, three equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ge2Ir by Materials Project

Yb2IrGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to two equivalent Ir and six Ge atoms. Both Yb–Ir bond lengths are 3.29 Å. There are a spread of Yb–Ge bond distances ranging from 2.95–3.29 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to four equivalent Ir and seven Ge atoms. There are a spread of Yb–Ir bond distances ranging from 3.14–3.22 Å. There are a spread of Yb–Ge bond distances ranging from 2.99–3.47 Å. Ir is bonded in a 10-coordinate geometry to six Yb and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Yb, one Ir, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Yb, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.83 Å.

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