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DOE OSTI2020

Materials Data on LiSmGe by Materials Project

LiSmGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing LiGe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.84 Å) Li–Ge bond lengths. Sm is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (3.04 Å) and four longer (3.06 Å) Sm–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Sm atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCdGe by Materials Project

CaCdGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to six equivalent Cd and five Ge atoms. There are two shorter (3.30 Å) and four longer (3.52 Å) Ca–Cd bond lengths. There are one shorter (3.09 Å) and four longer (3.16 Å) Ca–Ge bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Ca, two equivalent Cd, and four Ge atoms. Both Cd–Cd bond lengths are 3.26 Å. There are two shorter (2.80 Å) and two longer (2.94 Å) Cd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Cd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiGePd by Materials Project

TiPdGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 11-coordinate geometry to six equivalent Pd and five Ge atoms. There are two shorter (2.88 Å) and four longer (3.04 Å) Ti–Pd bond lengths. All Ti–Ge bond lengths are 2.74 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Ti and four Ge atoms. There are two shorter (2.50 Å) and two longer (2.54 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMnGe by Materials Project

YbMnGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.96 Å) and four longer (2.99 Å) Yb–Ge bond lengths. Mn is bonded in a 4-coordinate geometry to four Ge atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) Mn–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Mn atoms. In the second Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Yb and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCrGe by Materials Project

NbCrGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nb is bonded in a 5-coordinate geometry to six equivalent Cr and five Ge atoms. There are two shorter (2.85 Å) and four longer (2.93 Å) Nb–Cr bond lengths. There are four shorter (2.66 Å) and one longer (2.74 Å) Nb–Ge bond lengths. Cr is bonded in a 4-coordinate geometry to six equivalent Nb and four Ge atoms. There are two shorter (2.42 Å) and two longer (2.56 Å) Cr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Nb and three equivalent Cr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Nb and six equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Ge2Ru by Materials Project

Ce5RuGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Ru and three equivalent Ge atoms. There are one shorter (2.74 Å) and one longer (3.07 Å) Ce–Ru bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.21–3.33 Å. In the second Ce site, Ce is bonded to one Ru and four equivalent Ge atoms to form distorted edge-sharing CeGe4Ru square pyramids. The Ce–Ru bond length is 3.11 Å. There are two shorter (3.05 Å) and two longer (3.07 Å) Ce–Ge bond lengths. In the third Ce site, Ce is bonded in a 5-coordinate geometry to one Ru and four equivalent Ge atoms. The Ce–Ru bond length is 2.70 Å. There are two shorter (3.12 Å) and two longer (3.16 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to one Ru and four equivalent Ge atoms. The Ce–Ru bond length is 2.82 Å. There are two shorter (3.10 Å) and two longer (3.13 Å) Ce–Ge bond lengths. Ru is bonded in a 7-coordinate geometry to seven Ce atoms. Ge is bonded in a 9-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfFeGe by Materials Project

HfFeGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Fe and five Ge atoms. There are two shorter (2.91 Å) and four longer (3.01 Å) Hf–Fe bond lengths. There are four shorter (2.71 Å) and one longer (2.72 Å) Hf–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Fe, and four Ge atoms. Both Fe–Fe bond lengths are 2.71 Å. There are two shorter (2.43 Å) and two longer (2.54 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Hf and six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCoGe by Materials Project

TiCoGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to six equivalent Co and five Ge atoms. There are two shorter (2.76 Å) and four longer (2.98 Å) Ti–Co bond lengths. There are four shorter (2.62 Å) and one longer (2.67 Å) Ti–Ge bond lengths. Co is bonded to six equivalent Ti, two equivalent Co, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing CoTi6Co2Ge4 cuboctahedra. Both Co–Co bond lengths are 2.60 Å. There are two shorter (2.39 Å) and two longer (2.40 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Ti and six equivalent Co atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GePd2 by Materials Project

Pd2Ge crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.66 Å) and four longer (2.73 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing PdGe4 tetrahedra. There are two shorter (2.51 Å) and two longer (2.53 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U5Ge4 by Materials Project

U5Ge4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to two equivalent U and six equivalent Ge atoms. Both U–U bond lengths are 2.91 Å. All U–Ge bond lengths are 3.08 Å. In the second U site, U is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of U–Ge bond distances ranging from 2.89–2.98 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to six equivalent U atoms to form distorted face-sharing GeU6 octahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Ge2Rh by Materials Project

Ce5RhGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Rh and three equivalent Ge atoms. There are one shorter (2.80 Å) and one longer (3.03 Å) Ce–Rh bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.19–3.37 Å. In the second Ce site, Ce is bonded to one Rh and four equivalent Ge atoms to form distorted edge-sharing CeGe4Rh square pyramids. The Ce–Rh bond length is 3.13 Å. All Ce–Ge bond lengths are 3.07 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to one Rh and four equivalent Ge atoms. The Ce–Rh bond length is 2.79 Å. There are two shorter (3.13 Å) and two longer (3.14 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to one Rh and four equivalent Ge atoms. The Ce–Rh bond length is 2.85 Å. There are two shorter (3.11 Å) and two longer (3.12 Å) Ce–Ge bond lengths. Rh is bonded in a 7-coordinate geometry to seven Ce atoms. Ge is bonded in a 9-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe2O5 by Materials Project

BaGe2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.26 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–3.21 Å. There are nine inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Ge–O bond distances ranging from 1.72–1.84 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one GeO6 octahedra, corners with three GeO4 tetrahedra, a cornercorner with one GeO5 trigonal bipyramid, and an edgeedge with one GeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.86–2.09 Å. In the third Ge4+ site, Ge4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ge–O bond distances ranging from 1.86–2.47 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–65°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. In the fifth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one GeO6 octahedra, corners with two GeO4 tetrahedra, and corners with two equivalent GeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.91–1.97 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three GeO6 octahedra and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the seventh Ge4+ site, Ge4+ is bonded to five O2- atoms to form GeO5 trigonal bipyramids that share corners with three GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Ge–O bond distances ranging from 1.80–2.13 Å. In the eighth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four GeO4 tetrahedra and edges with two equivalent GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.84–2.19 Å. In the ninth Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.89–2.04 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ge4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms. In the eighteenth O2- site, O2- is bonded to two Ba2+ and two Ge4+ atoms to form distorted corner-sharing OBa2Ge2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Ge4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAgGe by Materials Project

DyAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.19 Å) and four longer (3.35 Å) Dy–Ag bond lengths. There are one shorter (2.99 Å) and four longer (3.02 Å) Dy–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Dy, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.10 Å. There are two shorter (2.74 Å) and two longer (2.77 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAgGe by Materials Project

ErAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.17 Å) and four longer (3.33 Å) Er–Ag bond lengths. There are one shorter (2.97 Å) and four longer (3.00 Å) Er–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Er, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.11 Å. There are two shorter (2.72 Å) and two longer (2.76 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGePd by Materials Project

PdMnGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mn is bonded in a 11-coordinate geometry to six equivalent Pd and five Ge atoms. There are two shorter (2.84 Å) and four longer (2.97 Å) Mn–Pd bond lengths. There are one shorter (2.69 Å) and four longer (2.70 Å) Mn–Ge bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Mn and four Ge atoms. There are two shorter (2.49 Å) and two longer (2.51 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Mn and six equivalent Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge9(Sb5Te12)2 by Materials Project

Ge9(Sb5Te12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ge–Te bond distances ranging from 2.80–3.42 Å. In the second Ge4+ site, Ge4+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.74–3.46 Å. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with four equivalent GeTe6 octahedra, edges with six SbTe6 octahedra, and edges with four equivalent GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ge–Te bond distances ranging from 2.88–3.33 Å. In the fourth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ge–Te bond distances ranging from 2.85–3.31 Å. In the fifth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share a cornercorner with one SbTe6 octahedra, corners with four equivalent GeTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ge–Te bond distances ranging from 2.68–3.38 Å. In the sixth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with five GeTe6 octahedra and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ge–Te bond distances ranging from 2.78–3.42 Å. In the seventh Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share corners with four SbTe6 octahedra, corners with four equivalent GeTe5 square pyramids, edges with two equivalent SbTe6 octahedra, and edges with four equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 82–84°. There are a spread of Ge–Te bond distances ranging from 2.65–3.24 Å. In the eighth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with six GeTe6 octahedra and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ge–Te bond distances ranging from 2.77–3.43 Å. In the ninth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ge–Te bond distances ranging from 2.85–3.36 Å. There are ten inequivalent Sb+1.20+ sites. In the first Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with five SbTe6 octahedra, corners with two equivalent GeTe5 square pyramids, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Sb–Te bond distances ranging from 2.87–3.29 Å. In the second Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Sb–Te bond distances ranging from 2.81–3.40 Å. In the third Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Sb–Te bond distances ranging from 2.82–3.37 Å. In the fourth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share a cornercorner with one GeTe6 octahedra, corners with five SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.79–3.45 Å. In the fifth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Sb–Te bond distances ranging from 2.86–3.34 Å. In the sixth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, corners with two equivalent GeTe5 square pyramids, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Sb–Te bond distances ranging from 2.93–3.19 Å. In the seventh Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with two equivalent GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Sb–Te bond distances ranging from 2.82–3.44 Å. In the eighth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Sb–Te bond distances ranging from 2.83–3.38 Å. In the ninth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Sb–Te bond distances ranging from 2.78–3.52 Å. In the tenth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Sb–Te bond distances ranging from 3.03–3.15 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form TeGeSb4 square pyramids that share a cornercorner with one TeGe2Sb4 octahedra, corners with four equivalent TeGeSb4 square pyramids, and edges with eight TeGe4Sb2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two equivalent Sb+1.20+ atoms. In the third Te2- site, Te2- is bonded in a distorted T-shaped geometry to one Ge4+ and two equivalent Sb+1.20+ atoms. In the fourth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe2Sb4 octahedra and a cornercorner with one TeGeSb4 square pyramid. The corner-sharing octahedra tilt angles range from 11–15°. In the fifth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe4Sb2 octahedra, a cornercorner with one TeGeSb4 square pyramid, edges with four TeGe4Sb2 octahedra, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. In the sixth Te2- site, Te2- is bonded to four Ge4+ and two equivalent Sb+1.20+ atoms to form corner-sharing TeGe4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the seventh Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form TeGeSb4 square pyramids that share corners with four equivalent TeGeSb4 square pyramids, edges with two equivalent TeGe4Sb2 octahedra, and edges with six TeGeSb4 square pyramids. In the eighth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Ge4+ and two equivalent Sb+1.20+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted square co-planar geometry to four Sb+1.20+ atoms. In the tenth Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form distorted TeGeSb4 square pyramids that share a cornercorner with one TeGe2Sb4 octahedra, corners with four equivalent TeGeSb4 square pyramids, and edges with eight TeGe4Sb2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the eleventh Te2- site, Te2- is bonded in a distorted L-shaped geometry to three Ge4+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+1.20+ atom. In the thirteenth Te2- site, Te2- is bonded to four Ge4+ and one Sb+1.20+ atom to form TeGe4Sb square pyramids that share corners with six TeGeSb4 square pyramids, edges with four equivalent TeGe4Sb2 octahedra, and edges with two equivalent TeGeSb4 square pyramids. In the fourteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the sixteenth Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, edges with eight TeGe4Sb2 octahedra, and edges with four TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the seventeenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the nineteenth Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, corners with two equivalent TeGeSb4 square pyramids, and edges with six TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 6–16°. In the twentieth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the twenty-first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the twenty-second Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, edges with eight TeGe4Sb2 octahedra, and edges with four TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. In the twenty-third Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form distorted TeGeSb4 square pyramids that share corners with three TeGe4Sb2 octahedra, corners with six TeGeSb4 square pyramids, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 10–87°. In the twenty-fourth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe2Sb4 octahedra, a cornercorner with one TeGeSb4 square pyramid, edges with four TeGe4Sb2 octahedra, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 10–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2N2O by Materials Project

Ge2N2O is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Ge–N bond lengths are 1.90 Å. In the second Ge4+ site, Ge4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form GeN3O3 octahedra that share corners with three equivalent GeN4 tetrahedra and edges with six GeN4O2 octahedra. All Ge–N bond lengths are 2.01 Å. All Ge–O bond lengths are 1.95 Å. In the third Ge4+ site, Ge4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four equivalent GeN4 tetrahedra and edges with six GeN3O3 octahedra. All Ge–N bond lengths are 2.03 Å. Both Ge–O bond lengths are 1.93 Å. In the fourth Ge4+ site, Ge4+ is bonded to four N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 1.99–2.02 Å. Both Ge–O bond lengths are 1.94 Å. In the fifth Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.89 Å) and three longer (1.92 Å) Ge–N bond length. In the sixth Ge4+ site, Ge4+ is bonded to six equivalent N3- atoms to form GeN6 octahedra that share corners with six equivalent GeN4 tetrahedra and edges with six equivalent GeN4O2 octahedra. All Ge–N bond lengths are 2.02 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge4+ atoms. In the third N3- site, N3- is bonded to four Ge4+ atoms to form a mixture of distorted edge and corner-sharing NGe4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ge4+ atoms to form distorted edge-sharing NGe4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPrGe by Materials Project

LiPrGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.90 Å) Li–Ge bond lengths. Pr is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (3.08 Å) and four longer (3.12 Å) Pr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Pr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Pr atoms.

36 MATERIALS SCIENCE↗