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DOE OSTI2020

Materials Data on Er4Zn5Ge6 by Materials Project

Er4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.16 Å) and two longer (3.27 Å) Er–Zn bond lengths. There are a spread of Er–Ge bond distances ranging from 3.02–3.17 Å. In the second Er site, Er is bonded to six Ge atoms to form distorted ErGe6 octahedra that share a cornercorner with one ErGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four ErGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Er–Ge bond distances ranging from 2.88–2.94 Å. In the third Er site, Er is bonded to six Ge atoms to form distorted ErGe6 octahedra that share a cornercorner with one ErGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four ErGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Er–Ge bond distances ranging from 2.93–3.02 Å. In the fourth Er site, Er is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are a spread of Er–Zn bond distances ranging from 3.04–3.12 Å. There are a spread of Er–Ge bond distances ranging from 3.02–3.12 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.75 Å. In the second Zn site, Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with two ErGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four ErGe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Zn–Ge bond distances ranging from 2.55–2.66 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.74 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to two Er and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.54–2.64 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er and four Ge atoms. There are two shorter (2.51 Å) and two longer (2.60 Å) Zn–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Er and four Zn atoms to form distorted edge-sharing GeEr3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Er, one Zn, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded to three Er and four Zn atoms to form distorted edge-sharing GeEr3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Er and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Er and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge11N11O5 by Materials Project

Ge11N11O5 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are seven inequivalent Ge+3.91+ sites. In the first Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and three O2- atoms to form GeN3O3 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There is two shorter (1.97 Å) and one longer (1.98 Å) Ge–N bond length. There are two shorter (1.95 Å) and one longer (2.14 Å) Ge–O bond lengths. In the second Ge+3.91+ site, Ge+3.91+ is bonded to three equivalent N3- and three equivalent O2- atoms to form GeN3O3 octahedra that share corners with three equivalent GeN3O tetrahedra and edges with six GeN3O3 octahedra. All Ge–N bond lengths are 2.01 Å. All Ge–O bond lengths are 1.96 Å. In the third Ge+3.91+ site, Ge+3.91+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. All Ge–N bond lengths are 1.91 Å. The Ge–O bond length is 1.93 Å. In the fourth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. All Ge–N bond lengths are 1.90 Å. In the fifth Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with five GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 2.01–2.04 Å. The Ge–O bond length is 1.95 Å. In the sixth Ge+3.91+ site, Ge+3.91+ is bonded to six N3- atoms to form GeN6 octahedra that share corners with six GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are three shorter (2.02 Å) and three longer (2.06 Å) Ge–N bond lengths. In the seventh Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is three shorter (1.94 Å) and one longer (1.95 Å) Ge–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second N3- site, N3- is bonded to four Ge+3.91+ atoms to form a mixture of distorted corner and edge-sharing NGe4 trigonal pyramids. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the fourth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the fifth N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted corner-sharing NGe4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ge+3.91+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge+3.91+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co29Ge13O56 by Materials Project

Co29Ge13O56 is Spinel-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are eleven inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.13 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.13 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.12 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.12 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are one shorter (2.10 Å) and five longer (2.11 Å) Co–O bond lengths. In the seventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.12 Å. In the eighth Co site, Co is bonded to four O atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.95 Å) and three longer (1.96 Å) Co–O bond length. In the ninth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.12 Å. In the tenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.12 Å. In the eleventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six GeO4 tetrahedra and edges with six CoO6 octahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Co–O bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is two shorter (1.80 Å) and two longer (1.81 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 twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is three shorter (1.80 Å) and one longer (1.81 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 twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. All Ge–O bond lengths are 1.80 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. All Ge–O bond lengths are 1.81 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is one shorter (1.80 Å) and three longer (1.81 Å) Ge–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the sixth O site, O is bonded to four Co atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the twelfth O site, O is bonded to four Co atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to three equivalent Co and one Ge atom. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to three Co and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge5O11 by Materials Project

(GeO2)10O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of four water molecules and one GeO2 framework. In the GeO2 framework, there are seven inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is three shorter (1.76 Å) and one longer (1.77 Å) Ge–O bond length. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is one shorter (1.75 Å) and three longer (1.77 Å) Ge–O bond length. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ge–O bond distances ranging from 1.76–2.42 Å. In the fourth Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.82–2.03 Å. In the fifth Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the sixth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. In the seventh Ge site, Ge is bonded to four O atoms to form distorted GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra and corners with five GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ge–O bond distances ranging from 1.74–2.48 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Ge atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Ge atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Ge atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ge atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to three Ge atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ge atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Ge atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3(MgGe)5 by Materials Project

Eu3(MgGe)5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ge atoms to form MgGe4 tetrahedra that share corners with five MgGe4 tetrahedra and edges with four MgEuGe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.77 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to one Eu and four Ge atoms to form distorted MgEuGe4 tetrahedra that share corners with seven MgGe4 tetrahedra, edges with four MgEu2Ge4 tetrahedra, and faces with two equivalent MgEu2Ge4 tetrahedra. The Mg–Eu bond length is 3.33 Å. There are a spread of Mg–Ge bond distances ranging from 2.71–2.83 Å. In the third Mg site, Mg is bonded to one Eu and four Ge atoms to form MgEuGe4 tetrahedra that share corners with nine MgEuGe4 tetrahedra, edges with two equivalent MgEuGe4 tetrahedra, and faces with two equivalent MgEu2Ge4 tetrahedra. The Mg–Eu bond length is 3.34 Å. There are one shorter (2.69 Å) and three longer (2.78 Å) Mg–Ge bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Eu and four Ge atoms to form distorted MgEu2Ge4 tetrahedra that share corners with eight MgGe4 tetrahedra, edges with five MgEuGe4 tetrahedra, and faces with three MgEuGe4 tetrahedra. Both Mg–Eu bond lengths are 3.38 Å. There are a spread of Mg–Ge bond distances ranging from 2.77–2.81 Å. In the fifth Mg site, Mg is bonded to two equivalent Eu and four Ge atoms to form distorted MgEu2Ge4 tetrahedra that share corners with nine MgGe4 tetrahedra, edges with three MgEu2Ge4 tetrahedra, and faces with three MgEuGe4 tetrahedra. Both Mg–Eu bond lengths are 3.32 Å. There are a spread of Mg–Ge bond distances ranging from 2.74–2.82 Å. There are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Eu–Ge bond distances ranging from 3.26–3.46 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Eu–Ge bond distances ranging from 3.28–3.42 Å. In the third Eu site, Eu is bonded in a 6-coordinate geometry to six Mg and six Ge atoms. There are a spread of Eu–Ge bond distances ranging from 3.15–3.24 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Mg, four Eu, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to six Mg and one Eu atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Mg, six Eu, and two Ge atoms. The Ge–Ge bond length is 2.60 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Eu atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Mg, four Eu, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Sn4Ge5O22 by Materials Project

Na6Sn4Ge5O22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first 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 2.35–2.62 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.67 Å. In the third 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 2.21–2.61 Å. In the fourth Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. In the fifth 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 2.40–2.83 Å. In the sixth 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 2.28–2.61 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Sn–O bond distances ranging from 2.05–2.13 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra, corners with three GeO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. In the third Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra and corners with five GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. In the fourth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra, corners with four GeO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is three shorter (1.77 Å) and one longer (1.80 Å) Ge–O bond length. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Ge–O bond distances ranging from 1.78–1.81 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Ge atom. In the second O site, O is bonded to two Na, one Sn, and one Ge atom to form distorted ONa2SnGe tetrahedra that share a cornercorner with one ONa2SnGe tetrahedra, corners with two equivalent ONa2SnGe trigonal pyramids, an edgeedge with one ONa2SnGe tetrahedra, and an edgeedge with one ONaSn3 trigonal pyramid. In the third O site, O is bonded to one Na and three Sn atoms to form a mixture of edge and corner-sharing ONaSn3 trigonal pyramids. In the fourth O site, O is bonded to two Na, one Sn, and one Ge atom to form distorted ONa2SnGe tetrahedra that share a cornercorner with one ONa2SnGe tetrahedra, corners with three ONa2SnGe trigonal pyramids, and an edgeedge with one ONaSn3 trigonal pyramid. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the sixth O site, O is bonded in a trigonal planar geometry to three Sn atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Sn, and one Ge atom. In the eighth O site, O is bonded to two Na, one Sn, and one Ge atom to form a mixture of distorted edge and corner-sharing ONa2SnGe trigonal pyramids. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Ge atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and two Ge atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Sn, and one Ge atom. In the twelfth O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form a mixture of distorted edge and corner-sharing ONa2SnGe trigonal pyramids. In the thirteenth O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form distorted ONa2SnGe trigonal pyramids that share a cornercorner with one ONa2SnGe tetrahedra, a cornercorner with one ONaSn3 trigonal pyramid, and an edgeedge with one ONa2SnGe trigonal pyramid. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Sn, and one Ge atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sn, and one Ge atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Sn, and one Ge atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Sn, and one Ge atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Ge atoms. In the nineteenth O site, O is bonded to two Na, one Sn, and one Ge atom to form ONa2SnGe tetrahedra that share corners with four ONaSn3 trigonal pyramids and an edgeedge with one ONa2SnGe tetrahedra. In the twentieth O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form distorted ONa2SnGe trigonal pyramids that share corners with six ONa2SnGe tetrahedra, a cornercorner with one ONaSn3 trigonal pyramid, and an edgeedge with one ONa2SnGe trigonal pyramid. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Na and one Sn atom. In the twenty-second O site, O is bonded in a T-shaped geometry to two Na and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ge6Pd by Materials Project

Ho2PdGe6 crystallizes in the orthorhombic Amm2 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 four equivalent Pd and ten Ge atoms. All Ho–Pd bond lengths are 3.15 Å. There are a spread of Ho–Ge bond distances ranging from 3.09–3.45 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.98–3.14 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.43–2.51 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Ho, two equivalent Pd, and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.87 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ho and five Ge atoms. All Ge–Ge bond lengths are 2.87 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Ho, one Pd, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the fourth Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Ho, two equivalent Pd, and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ho and five Ge atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2NiGe6 by Materials Project

Ho2NiGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Ho–Ni bond lengths are 3.10 Å. There are a spread of Ho–Ge bond distances ranging from 3.04–3.37 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.96–3.17 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.30–2.37 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Ni, and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.84 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ho and five Ge atoms. All Ge–Ge bond lengths are 2.84 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ho and five Ge atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to six Ho, one Ni, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2CuGe6 by Materials Project

Ce2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Cu and ten Ge atoms. All Ce–Cu bond lengths are 3.17 Å. There are a spread of Ce–Ge bond distances ranging from 3.15–3.40 Å. In the second 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 3.04–3.21 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Ce and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.36–2.44 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Cu, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.93 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Cu, and five Ge atoms. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ce and five Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ce and five Ge atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to six Ce and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to six Ce, one Cu, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2CuGe6 by Materials Project

Dy2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are eight shorter (2.99 Å) and two longer (3.13 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Cu and ten Ge atoms. All Dy–Cu bond lengths are 3.10 Å. There are a spread of Dy–Ge bond distances ranging from 3.10–3.38 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Dy and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.32–2.42 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Dy, two equivalent Cu, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.87 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Dy and five Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Dy, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Dy and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Dy, two equivalent Cu, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2CuGe6 by Materials Project

Er2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are eight shorter (2.98 Å) and two longer (3.11 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four equivalent Cu and ten Ge atoms. All Er–Cu bond lengths are 3.11 Å. There are a spread of Er–Ge bond distances ranging from 3.09–3.39 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Er and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.32–2.42 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Er, two equivalent Cu, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.88 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Er and five Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Er and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Er, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Er and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Cu, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ge3Au8 by Materials Project

Ca3Au8Ge3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to eleven Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.18–3.73 Å. There are a spread of Ca–Ge bond distances ranging from 3.16–3.37 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eleven Au and three Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.15–3.45 Å. There are two shorter (3.22 Å) and one longer (3.42 Å) Ca–Ge bond lengths. In the third Ca site, Ca is bonded in a 8-coordinate geometry to ten Au and two equivalent Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.09–3.63 Å. Both Ca–Ge bond lengths are 3.20 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to twelve Au atoms. There are a spread of Ca–Au bond distances ranging from 3.17–3.64 Å. There are nine inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are a spread of Au–Au bond distances ranging from 2.91–2.99 Å. Both Au–Ge bond lengths are 2.60 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are a spread of Au–Au bond distances ranging from 2.92–3.01 Å. Both Au–Ge bond lengths are 2.58 Å. In the third Au site, Au is bonded in a 1-coordinate geometry to five Ca, two Au, and three Ge atoms. The Au–Au bond length is 2.80 Å. There are one shorter (2.55 Å) and two longer (2.81 Å) Au–Ge bond lengths. In the fourth Au site, Au is bonded in a 1-coordinate geometry to four Ca, two Au, and one Ge atom. The Au–Au bond length is 2.87 Å. The Au–Ge bond length is 2.53 Å. In the fifth Au site, Au is bonded to four Ca, five Au, and three Ge atoms to form a mixture of distorted face, edge, and corner-sharing AuCa4Ge3Au5 cuboctahedra. Both Au–Au bond lengths are 3.01 Å. There are one shorter (2.78 Å) and two longer (2.87 Å) Au–Ge bond lengths. In the sixth Au site, Au is bonded to four Ca, seven Au, and one Ge atom to form a mixture of distorted face, edge, and corner-sharing AuCa4GeAu7 cuboctahedra. There are two shorter (2.93 Å) and two longer (3.00 Å) Au–Au bond lengths. The Au–Ge bond length is 2.81 Å. In the seventh Au site, Au is bonded to four equivalent Ca and eight Au atoms to form face-sharing AuCa4Au8 cuboctahedra. Both Au–Au bond lengths are 2.79 Å. In the eighth Au site, Au is bonded in a distorted linear geometry to four equivalent Ca, six Au, and two equivalent Ge atoms. Both Au–Ge bond lengths are 2.70 Å. In the ninth Au site, Au is bonded in a 1-coordinate geometry to four Ca, three Au, and one Ge atom. The Au–Ge bond length is 2.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to three Ca and five Au atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to three Ca, four Au, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Ge4 by Materials Project

Ho5Ge4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded to six Ge atoms to form corner-sharing HoGe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ho–Ge bond distances ranging from 2.95–3.08 Å. In the second Ho site, Ho is bonded to six Ge atoms to form corner-sharing HoGe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ho–Ge bond distances ranging from 2.95–3.12 Å. In the third Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.97–3.66 Å. In the fourth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.96–3.65 Å. In the fifth Ho site, Ho is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.87–3.05 Å. In the sixth Ho site, Ho is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.87–3.05 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to eight Ho atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2CuGe6 by Materials Project

Tb2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.99–3.14 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Cu and ten Ge atoms. All Tb–Cu bond lengths are 3.10 Å. There are a spread of Tb–Ge bond distances ranging from 3.11–3.35 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are one shorter (2.32 Å) and four longer (2.41 Å) Cu–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb, two equivalent Cu, and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.88 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tb and five Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Tb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tb and five Ge atoms. The Ge–Ge bond length is 2.49 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb, two equivalent Cu, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2CuGe6 by Materials Project

La2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.16–3.36 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Cu and ten Ge atoms. All La–Cu bond lengths are 3.23 Å. There are a spread of La–Ge bond distances ranging from 3.19–3.37 Å. Cu is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.42–2.45 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Cu, and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.97 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent La and five Ge atoms. All Ge–Ge bond lengths are 2.97 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six La and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six La, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent La and five Ge atoms. The Ge–Ge bond length is 2.49 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Cu, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ge6Pt by Materials Project

Yb2PtGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.07–3.30 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Yb–Pt bond lengths are 3.14 Å. There are a spread of Yb–Ge bond distances ranging from 3.15–3.50 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Yb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.44–2.57 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Yb, two equivalent Pt, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. All Ge–Ge bond lengths are 2.90 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.47 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Yb, one Pt, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. The Ge–Ge bond length is 2.48 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Pt, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2CuGe6 by Materials Project

Y2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Y–Ge bond distances ranging from 3.00–3.14 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four equivalent Cu and ten Ge atoms. All Y–Cu bond lengths are 3.11 Å. There are a spread of Y–Ge bond distances ranging from 3.11–3.36 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.32–2.42 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Cu, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.89 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Y and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Y, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. The Ge–Ge bond length is 2.48 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Cu, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ge6Pd by Materials Project

Yb2PdGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.25 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Pd and ten Ge atoms. All Yb–Pd bond lengths are 3.14 Å. There are a spread of Yb–Ge bond distances ranging from 3.14–3.49 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Yb and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.46–2.56 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Yb, two equivalent Pd, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.89 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.48 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Yb, one Pd, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Pd, and five Ge atoms.

36 MATERIALS SCIENCE↗