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DOE OSTI2020

Materials Data on Ge2Os by Materials Project

OsGe2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Os is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.53–2.73 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to three equivalent Os and three equivalent Ge atoms. There are one shorter (2.41 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 5-coordinate geometry to five equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiGe2 by Materials Project

NiGe2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ni is bonded in a 9-coordinate geometry to one Ni and eight Ge atoms. The Ni–Ni bond length is 2.52 Å. There are a spread of Ni–Ge bond distances ranging from 2.51–2.54 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Ni and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded to four equivalent Ni atoms to form a mixture of distorted edge and corner-sharing GeNi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoGe2 by Materials Project

CoGe2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Co is bonded in a 8-coordinate geometry to one Co and eight Ge atoms. The Co–Co bond length is 2.55 Å. There are four shorter (2.48 Å) and four longer (2.49 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Co and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded to four equivalent Co atoms to form a mixture of distorted edge and corner-sharing GeCo4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge7Ir3 by Materials Project

Ir3Ge7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ir is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (2.58 Å) and four longer (2.61 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ir atoms. In the second Ge site, Ge is bonded to three equivalent Ir and one Ge atom to form a mixture of distorted edge and corner-sharing GeGeIr3 tetrahedra. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGeAu by Materials Project

NaAuGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are two shorter (3.06 Å) and four longer (3.18 Å) Na–Au bond lengths. There are two shorter (3.28 Å) and four longer (3.38 Å) Na–Ge bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are four shorter (3.23 Å) and two longer (3.44 Å) Na–Au bond lengths. There are four shorter (3.14 Å) and two longer (3.15 Å) Na–Ge bond lengths. Au is bonded in a 10-coordinate geometry to six Na, one Au, and three equivalent Ge atoms. The Au–Au bond length is 2.99 Å. All Au–Ge bond lengths are 2.63 Å. Ge is bonded in a 10-coordinate geometry to six Na, three equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuGeAu by Materials Project

EuAuGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are two shorter (3.17 Å) and four longer (3.25 Å) Eu–Au bond lengths. There are two shorter (3.26 Å) and four longer (3.44 Å) Eu–Ge bond lengths. In the second Eu site, Eu is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are four shorter (3.29 Å) and two longer (3.36 Å) Eu–Au bond lengths. There are four shorter (3.15 Å) and two longer (3.32 Å) Eu–Ge bond lengths. Au is bonded in a 10-coordinate geometry to six Eu, one Au, and three equivalent Ge atoms. The Au–Au bond length is 3.24 Å. There are two shorter (2.69 Å) and one longer (2.73 Å) Au–Ge bond lengths. Ge is bonded in a 3-coordinate geometry to six Eu, three equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuZnGe by Materials Project

EuZnGe crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Zn and eight equivalent Ge atoms to form a mixture of edge and face-sharing EuZn4Ge8 cuboctahedra. All Eu–Zn bond lengths are 3.31 Å. All Eu–Ge bond lengths are 3.31 Å. In the second Eu site, Eu is bonded to eight equivalent Zn and four equivalent Ge atoms to form a mixture of edge and face-sharing EuZn8Ge4 cuboctahedra. All Eu–Zn bond lengths are 3.31 Å. All Eu–Ge bond lengths are 3.30 Å. Zn is bonded in a 2-coordinate geometry to six Eu, one Zn, and two equivalent Ge atoms. The Zn–Zn bond length is 2.50 Å. Both Zn–Ge bond lengths are 2.49 Å. Ge is bonded in a distorted bent 120 degrees geometry to six Eu, two equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReGe2 by Materials Project

ReGe2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Re is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Re–Ge bond distances ranging from 2.58–2.66 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Re and three equivalent Ge atoms. There are one shorter (2.49 Å) and two longer (2.73 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 5-coordinate geometry to five equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCoNiGe2 by Materials Project

UCoNiGe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to four equivalent Co, four equivalent Ni, and eight equivalent Ge atoms. All U–Co bond lengths are 3.17 Å. All U–Ni bond lengths are 3.17 Å. All U–Ge bond lengths are 3.07 Å. Co is bonded to four equivalent U and four equivalent Ge atoms to form distorted CoU4Ge4 tetrahedra that share corners with four equivalent NiU4Ge4 tetrahedra, corners with eight equivalent CoU4Ge4 tetrahedra, edges with two equivalent NiU4Ge4 tetrahedra, edges with four equivalent CoU4Ge4 tetrahedra, and faces with four equivalent NiU4Ge4 tetrahedra. All Co–Ge bond lengths are 2.35 Å. Ni is bonded to four equivalent U and four equivalent Ge atoms to form distorted NiU4Ge4 tetrahedra that share corners with four equivalent CoU4Ge4 tetrahedra, corners with eight equivalent NiU4Ge4 tetrahedra, edges with two equivalent CoU4Ge4 tetrahedra, edges with four equivalent NiU4Ge4 tetrahedra, and faces with four equivalent CoU4Ge4 tetrahedra. All Ni–Ge bond lengths are 2.35 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, two equivalent Co, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(GePd)6 by Materials Project

Ca5(PdGe)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Ge atoms to form face-sharing CaGe6 octahedra. All Ca–Ge bond lengths are 3.07 Å. In the second Ca site, Ca is bonded to six equivalent Pd and six equivalent Ge atoms to form CaGe6Pd6 cuboctahedra that share corners with twelve equivalent CaGe6Pd6 cuboctahedra, faces with six equivalent CaGe6Pd6 cuboctahedra, and faces with two equivalent CaGe6 octahedra. All Ca–Pd bond lengths are 3.13 Å. All Ca–Ge bond lengths are 3.24 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.60 Å. Ge is bonded in a 10-coordinate geometry to five Ca, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdMnFeGe2 by Materials Project

NdMnFeGe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Mn, four equivalent Fe, and eight equivalent Ge atoms. All Nd–Mn bond lengths are 3.38 Å. All Nd–Fe bond lengths are 3.38 Å. All Nd–Ge bond lengths are 3.12 Å. Mn is bonded to four equivalent Nd, four equivalent Fe, and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing MnNd4Fe4Ge4 tetrahedra. All Mn–Fe bond lengths are 2.81 Å. All Mn–Ge bond lengths are 2.43 Å. Fe is bonded in a 12-coordinate geometry to four equivalent Nd, four equivalent Mn, and four equivalent Ge atoms. All Fe–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Nd, two equivalent Mn, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCoGe2Ru by Materials Project

CeRuCoGe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ru, four equivalent Co, and eight equivalent Ge atoms. All Ce–Ru bond lengths are 3.29 Å. All Ce–Co bond lengths are 3.29 Å. All Ce–Ge bond lengths are 3.22 Å. Ru is bonded to four equivalent Ce, four equivalent Co, and four equivalent Ge atoms to form distorted RuCe4Co4Ge4 cuboctahedra that share corners with four equivalent CoCe4Ge4Ru4 cuboctahedra, corners with twelve equivalent RuCe4Co4Ge4 cuboctahedra, edges with two equivalent CoCe4Ge4Ru4 cuboctahedra, faces with four equivalent RuCe4Co4Ge4 cuboctahedra, and faces with four equivalent CoCe4Ge4Ru4 cuboctahedra. All Ru–Co bond lengths are 2.93 Å. All Ru–Ge bond lengths are 2.41 Å. Co is bonded to four equivalent Ce, four equivalent Ru, and four equivalent Ge atoms to form distorted CoCe4Ge4Ru4 cuboctahedra that share corners with four equivalent RuCe4Co4Ge4 cuboctahedra, corners with twelve equivalent CoCe4Ge4Ru4 cuboctahedra, edges with two equivalent RuCe4Co4Ge4 cuboctahedra, faces with four equivalent RuCe4Co4Ge4 cuboctahedra, and faces with four equivalent CoCe4Ge4Ru4 cuboctahedra. All Co–Ge bond lengths are 2.41 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Ru, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGe2RuRh by Materials Project

LaRuRhGe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to four equivalent Ru, four equivalent Rh, and eight equivalent Ge atoms. All La–Ru bond lengths are 3.37 Å. All La–Rh bond lengths are 3.37 Å. All La–Ge bond lengths are 3.32 Å. Ru is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.47 Å. Rh is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.47 Å. Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Ru, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Rb2Hg15(GeS4)10 by Materials Project

Rb2K8Hg15(GeS4)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.30–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.92 Å. There are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.53 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. There are fifteen inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the third Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the sixth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.87 Å) Hg–S bond lengths. In the seventh Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.49–2.87 Å. In the eighth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.49–2.87 Å. In the ninth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.87 Å) Hg–S bond lengths. In the tenth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.87 Å) Hg–S bond lengths. In the eleventh Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.31 Å. In the twelfth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.31 Å. In the thirteenth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.31 Å. In the fourteenth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.30 Å) Hg–S bond lengths. In the fifteenth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.30 Å) Hg–S bond lengths. There are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.28 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.28 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the fifth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the sixth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the seventh Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the eighth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.29 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+, two Hg2+, and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, two Hg2+, and one Ge4+ atom. The S–Ge bond length is 2.26 Å. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Hg2+, and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Hg2+, and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Hg2+, and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Hg2+, and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Hg2+, and one Ge4+ atom. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the nineteenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the twentieth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the twenty-first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg2+, and one Ge4+ atom. In the twenty-second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg2+, and one Ge4+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. The S–Ge bond length is 2.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ti4Ge3O20 by Materials Project

K3Ti4Ge3O20 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 3.11–3.36 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.96 Å) and four longer (2.98 Å) K–O bond lengths. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three GeO4 tetrahedra and edges with three equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Ge–O bond lengths are 1.76 Å. In the second Ge site, Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ge–O bond lengths are 1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ti atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Ti, and one Ge atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ti, and one Ge atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two K atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one Ti, and one Ge atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ge3O by Materials Project

(Ge)2GeO crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ge sheets oriented in the (0, 0, 1) direction and two GeO sheets oriented in the (0, 0, 1) direction. In each Ge sheet, Ge is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Ge–Ge bond lengths are 2.60 Å. In each GeO sheet, Ge is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Ge–O bond lengths are 2.60 Å. O is bonded in a square co-planar geometry to four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Al6Ge5 by Materials Project

Al6Ge5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Al is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.51–2.65 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Al and one Ge atom to form distorted corner-sharing GeAl3Ge tetrahedra. The Ge–Ge bond length is 2.51 Å. In the second Ge site, Ge is bonded to six equivalent Al atoms to form distorted GeAl6 pentagonal pyramids that share corners with four equivalent GeAl6 pentagonal pyramids, corners with six equivalent GeAl3Ge tetrahedra, and edges with four equivalent GeAl6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ga3Ge3O14 by Materials Project

Ca3Ga3Ge3O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is two shorter (1.85 Å) and two longer (1.89 Å) Ga–O bond length. There are two 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 GaO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.78 Å) Ge–O bond length. In the second Ge site, Ge is bonded to six equivalent O atoms to form GeO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Ge–O bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca, one Ga, and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Ge atom. In the third O site, O is bonded to three equivalent Ca and one Ge atom to form distorted corner-sharing OCa3Ge tetrahedra.

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