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DOE OSTI2020

Materials Data on Cs6ZnGe8 by Materials Project

Cs6ZnGe8 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are eight inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to eight Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.84–4.02 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.67–3.87 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.78–4.25 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.68–4.17 Å. In the fifth Cs site, Cs is bonded in a 9-coordinate geometry to one Zn and eight Ge atoms. The Cs–Zn bond length is 3.78 Å. There are a spread of Cs–Ge bond distances ranging from 3.72–4.00 Å. In the sixth Cs site, Cs is bonded in a 9-coordinate geometry to one Zn and eight Ge atoms. The Cs–Zn bond length is 3.77 Å. There are four shorter (3.74 Å) and four longer (3.93 Å) Cs–Ge bond lengths. In the seventh Cs site, Cs is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.88–4.22 Å. In the eighth Cs site, Cs is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.94–4.23 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.69–2.73 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three Cs and six Ge atoms. There are two shorter (2.70 Å) and four longer (2.71 Å) Zn–Ge bond lengths. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.68 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are one shorter (2.57 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to five Cs and three Ge atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to five Cs and three Ge atoms. All Ge–Ge bond lengths are 2.57 Å. In the sixth Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the seventh Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Hg3Ge43 by Materials Project

Rb8Hg3Ge43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.51–3.63 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to two equivalent Hg and ten Ge atoms. Both Rb–Hg bond lengths are 3.93 Å. There are a spread of Rb–Ge bond distances ranging from 3.77–3.94 Å. In the third Rb site, Rb is bonded in a 12-coordinate geometry to two equivalent Hg and ten Ge atoms. Both Rb–Hg bond lengths are 3.93 Å. There are a spread of Rb–Ge bond distances ranging from 3.76–3.94 Å. Hg is bonded to four Rb and four Ge atoms to form distorted corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.64 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.55–2.63 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.54–2.61 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are two shorter (2.55 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the fifth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Rb and four Ge atoms. In the sixth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.53 Å. In the seventh Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.60 Å. In the eighth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.57 Å. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti20(Ge3Sb)3 by Materials Project

Ti20(Ge3Sb)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to four Ge and two Sb atoms. There are a spread of Ti–Ge bond distances ranging from 2.67–2.74 Å. Both Ti–Sb bond lengths are 2.77 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to five Ge and one Sb atom. There are a spread of Ti–Ge bond distances ranging from 2.68–2.76 Å. The Ti–Sb bond length is 2.76 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti, four Ge, and two Sb atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Ti–Ti bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.66–2.77 Å. There are one shorter (2.74 Å) and one longer (2.78 Å) Ti–Sb bond lengths. In the fourth Ti site, Ti is bonded in a 6-coordinate geometry to five Ge and one Sb atom. There are a spread of Ti–Ge bond distances ranging from 2.68–2.75 Å. The Ti–Sb bond length is 2.77 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to four Ge and one Sb atom. There are two shorter (2.63 Å) and two longer (2.86 Å) Ti–Ge bond lengths. The Ti–Sb bond length is 2.86 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two Sb atoms. There are one shorter (2.58 Å) and two longer (2.86 Å) Ti–Ge bond lengths. There are one shorter (2.72 Å) and one longer (2.83 Å) Ti–Sb bond lengths. In the seventh Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two Sb atoms. There are one shorter (2.55 Å) and two longer (2.85 Å) Ti–Ge bond lengths. There are one shorter (2.71 Å) and one longer (2.82 Å) Ti–Sb bond lengths. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to four Ge and one Sb atom. There are a spread of Ti–Ge bond distances ranging from 2.57–2.81 Å. The Ti–Sb bond length is 2.72 Å. In the ninth Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two Sb atoms. There are one shorter (2.71 Å) and two longer (2.80 Å) Ti–Ge bond lengths. There are one shorter (2.66 Å) and one longer (2.68 Å) Ti–Sb bond lengths. In the tenth Ti site, Ti is bonded in a 5-coordinate geometry to four Ge and one Sb atom. There are a spread of Ti–Ge bond distances ranging from 2.56–2.82 Å. The Ti–Sb bond length is 2.71 Å. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two equivalent Sb atoms. There are two shorter (2.62 Å) and one longer (2.84 Å) Ti–Ge bond lengths. Both Ti–Sb bond lengths are 2.85 Å. In the twelfth Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two equivalent Sb atoms. There are two shorter (2.62 Å) and one longer (2.83 Å) Ti–Ge bond lengths. Both Ti–Sb bond lengths are 2.86 Å. In the thirteenth Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two equivalent Sb atoms. There are a spread of Ti–Ge bond distances ranging from 2.61–2.81 Å. Both Ti–Sb bond lengths are 2.84 Å. In the fourteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.61–2.82 Å. In the fifteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.62–2.82 Å. In the sixteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.62–2.83 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ge43Pd3 by Materials Project

Ba8Pd3Ge43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.42–3.74 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.63–3.92 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to two equivalent Pd and ten Ge atoms. Both Ba–Pd bond lengths are 3.85 Å. There are a spread of Ba–Ge bond distances ranging from 3.62–3.89 Å. Pd is bonded to two equivalent Ba and four Ge atoms to form PdBa2Ge4 tetrahedra that share corners with two equivalent PdBa2Ge4 tetrahedra and corners with four equivalent GeBa4Ge4 tetrahedra. All Pd–Ge bond lengths are 2.45 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded to four Ba and four Ge atoms to form distorted GeBa4Ge4 tetrahedra that share corners with four equivalent PdBa2Ge4 tetrahedra and corners with four equivalent GeBa4Ge4 tetrahedra. All Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.48 Å) and three longer (2.54 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.54 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.52–2.57 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.58 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 2.60 Å. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the eighth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and three Ge atoms. In the ninth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Ge13Pt4 by Materials Project

Yb3Pt4Ge13 crystallizes in the tetragonal P4_2cm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Ge atoms. All Yb–Pt bond lengths are 3.24 Å. There are a spread of Yb–Ge bond distances ranging from 3.25–3.30 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Ge atoms. All Yb–Pt bond lengths are 3.22 Å. There are a spread of Yb–Ge bond distances ranging from 3.01–3.45 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Yb–Pt bond distances ranging from 3.16–3.26 Å. There are a spread of Yb–Ge bond distances ranging from 3.04–3.52 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Yb and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.58 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Yb and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.50–2.61 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Yb, two Pt, and two Ge atoms. There are one shorter (2.62 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and two equivalent Ge atoms. There are one shorter (2.81 Å) and one longer (2.87 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and two Ge atoms. There are one shorter (2.69 Å) and one longer (2.80 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.53–2.82 Å. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Yb, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.73 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, two equivalent Pt, and two Ge atoms. The Ge–Ge bond length is 2.68 Å. In the seventh Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and two Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and one Ge atom. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two equivalent Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Ge by Materials Project

Ca7Ge is beta-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Ca sites. In the first Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the second Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with twelve equivalent CaCa12 cuboctahedra, edges with twenty-four CaCa10Ge2 cuboctahedra, faces with six equivalent GeCa12 cuboctahedra, and faces with twelve CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. In the third Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the fourth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the fifth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the sixth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the seventh Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the eighth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the ninth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the tenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the eleventh Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twelfth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the thirteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the fourteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the fifteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the sixteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the seventeenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the eighteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the nineteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twentieth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-first Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-second Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. The Ca–Ca bond length is 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-third Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-fourth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-fifth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. Both Ca–Ge bond lengths are 3.72 Å. Ge is bonded to twelve Ca atoms to form distorted GeCa12 cuboctahedra that share corners with twelve equivalent GeCa12 cuboctahedra, edges with twenty-four CaCa10Ge2 cuboctahedra, and faces with eighteen CaCa10Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ge4 by Materials Project

Dy3Ge4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.97–3.13 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.98–3.13 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.98–3.13 Å. In the fourth Dy site, Dy is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.98–3.13 Å. In the fifth Dy site, Dy is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.91–3.19 Å. In the sixth Dy site, Dy is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.90–3.19 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two Ge atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two Ge atoms. There are one shorter (2.61 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to four Dy and four Ge atoms. There are one shorter (2.92 Å) and one longer (2.93 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are one shorter (2.93 Å) and one longer (2.95 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. In the seventh Ge site, Ge is bonded in a distorted square co-planar geometry to four Dy and four Ge atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7Mg3Ge8 by Materials Project

Mg3Yb7Ge8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 150 degrees geometry to four Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.75–3.40 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Yb and five Ge atoms. The Mg–Yb bond length is 3.26 Å. There are a spread of Mg–Ge bond distances ranging from 2.71–3.20 Å. In the third Mg site, Mg is bonded in a distorted tetrahedral geometry to one Yb and five Ge atoms. The Mg–Yb bond length is 3.35 Å. There are a spread of Mg–Ge bond distances ranging from 2.68–3.31 Å. There are seven inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.65 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to two Mg and six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.03–3.47 Å. In the third Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.49 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.89–3.21 Å. In the fifth Yb site, Yb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.90–3.29 Å. In the sixth Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.89–3.50 Å. In the seventh Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.89–3.40 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted pentagonal bipyramidal geometry to two Mg and five Yb atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two Mg and five Yb atoms. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Yb and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.77 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to two Mg, four Yb, and two Ge atoms. There are one shorter (2.50 Å) and one longer (2.86 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, five Yb, and two Ge atoms. There are one shorter (2.63 Å) and one longer (3.03 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to two Mg, five Yb, and one Ge atom. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Mg, five Yb, and two Ge atoms. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Mg, five Yb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ge6(Pd2Pt)2 by Materials Project

La3Ge6(PtPd2)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are six inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.39 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. In the second La site, La is bonded in a 12-coordinate geometry to eight Pd and eight Ge atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) La–Pd bond lengths. There are four shorter (3.28 Å) and four longer (3.45 Å) La–Ge bond lengths. In the third La site, La is bonded in a 12-coordinate geometry to eight Pd and eight Ge atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) La–Pd bond lengths. There are four shorter (3.27 Å) and four longer (3.45 Å) La–Ge bond lengths. In the fourth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.39 Å. There are four shorter (3.29 Å) and four longer (3.44 Å) La–Ge bond lengths. In the fifth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.38 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. In the sixth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.39 Å. All La–Pd bond lengths are 3.38 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.55 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.56 Å) Pt–Ge bond lengths. In the third Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.57 Å) Pt–Ge bond lengths. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.56 Å) Pt–Ge bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.54 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.55 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four La and four Pt atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Pt, and two equivalent Pd atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Pt, and two equivalent Pd atoms. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the sixth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the seventh Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the eighth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ge43 by Materials Project

Ba8Ge43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to fourteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.58 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.52–3.89 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.50–3.89 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded to four Ba and four Ge atoms to form distorted GeBa4Ge4 tetrahedra that share corners with four equivalent GeBa4Ge4 tetrahedra, corners with four equivalent GeBa2Ge3 trigonal bipyramids, and faces with two equivalent GeBa2Ge3 trigonal bipyramids. There are two shorter (2.57 Å) and two longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.47 Å) and three longer (2.54 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.53 Å) and three longer (2.61 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.60 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.48–2.58 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 2.62 Å. In the seventh Ge site, Ge is bonded in a 5-coordinate geometry to two Ba and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. In the ninth Ge site, Ge is bonded to two Ba and three Ge atoms to form distorted GeBa2Ge3 trigonal bipyramids that share corners with two equivalent GeBa4Ge4 tetrahedra, corners with two equivalent GeBa2Ge3 trigonal bipyramids, and a faceface with one GeBa4Ge4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Hg3Ge20 by Materials Project

Rb4Hg3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to four Hg and eight Ge atoms. All Rb–Hg bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.79 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to four equivalent Hg and eight equivalent Ge atoms. All Rb–Hg bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.79 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.54 Å) and twelve longer (3.60 Å) Rb–Ge bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded to four Rb and four Ge atoms to form a mixture of distorted edge and corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.69 Å. In the second Hg site, Hg is bonded to four equivalent Rb and four equivalent Ge atoms to form distorted corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.69 Å. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Ge atoms. All Hg–Ge bond lengths are 2.69 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. The Ge–Ge bond length is 2.54 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ge9(H3N)2 by Materials Project

Cs3Ge9(NH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.83–4.22 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to six Ge and one N atom. There are a spread of Cs–Ge bond distances ranging from 3.88–4.34 Å. The Cs–N bond length is 3.39 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to two Ge and one N atom. There are one shorter (3.94 Å) and one longer (4.03 Å) Cs–Ge bond lengths. The Cs–N bond length is 3.21 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to one Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.68 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.62–2.81 Å. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.63–2.69 Å. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. The Ge–Ge bond length is 2.59 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. There are two shorter (2.61 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.88 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. In the eighth Ge site, Ge is bonded in a distorted pentagonal bipyramidal geometry to three Cs and four Ge atoms. The Ge–Ge bond length is 2.68 Å. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal non-coplanar geometry to one Cs and three H atoms. All N–H bond lengths are 1.03 Å. In the second N site, N is bonded in a trigonal non-coplanar geometry to one Cs and three H atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Ge8 by Materials Project

Yb3Ge8 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 2.90–3.39 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to eleven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.03–3.54 Å. In the third Yb site, Yb is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.98–3.24 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.60 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four Yb and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.77 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to five Yb and three Ge atoms. There are one shorter (2.52 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and three Ge atoms. There are one shorter (2.53 Å) and one longer (2.54 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb and four Ge atoms. There are one shorter (2.54 Å) and one longer (2.78 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to five Yb and three Ge atoms. There are one shorter (2.50 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the seventh Ge site, Ge is bonded in a 2-coordinate geometry to four Yb and four Ge atoms. There are one shorter (2.80 Å) and one longer (2.96 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb and four Ge atoms. The Ge–Ge bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge11N11O5 by Materials Project

Ge11N11O5 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ge+3.91+ sites. In the first 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 GeN5O octahedra. There are a spread of Ge–N bond distances ranging from 2.00–2.04 Å. The Ge–O bond length is 1.94 Å. In the second 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 are a spread of Ge–N bond distances ranging from 1.98–2.03 Å. There are a spread of Ge–O bond distances ranging from 1.92–2.05 Å. In the third Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is two shorter (1.92 Å) and one longer (1.94 Å) Ge–N bond length. The Ge–O bond length is 2.02 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 56–59°. There is one shorter (1.92 Å) and three longer (1.93 Å) Ge–N bond length. 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 six GeN4 tetrahedra and edges with six GeN5O octahedra. There are a spread of Ge–N bond distances ranging from 1.97–2.02 Å. The Ge–O bond length is 2.13 Å. In the sixth Ge+3.91+ site, Ge+3.91+ 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 2.01–2.05 Å. Both Ge–O bond lengths are 1.95 Å. In the seventh Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and three O2- atoms to form GeN3O3 octahedra that share corners with three equivalent GeN4 tetrahedra and edges with six GeN5O octahedra. All Ge–N bond lengths are 2.00 Å. There is two shorter (1.97 Å) and one longer (1.98 Å) Ge–O bond length. In the eighth 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 GeN5O octahedra. There are three shorter (2.02 Å) and two longer (2.05 Å) Ge–N bond lengths. The Ge–O bond length is 1.96 Å. In the ninth 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°. There is three shorter (1.91 Å) and one longer (1.93 Å) Ge–N bond length. There are eight 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 in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the third N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted edge-sharing NGe4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted corner-sharing NGe4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ge+3.91+ atoms to form a mixture of distorted edge and corner-sharing NGe4 trigonal pyramids. In the sixth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the seventh N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the eighth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ge+3.91+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ge+3.91+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ge+3.91+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10Ge16(B2O17)3 by Materials Project

Ca10Ge16(B2O17)3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.56 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.52 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.65 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.08 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.38–1.58 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.55 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.59 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the second 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 1.89–1.92 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Ge–O bond distances ranging from 1.77–1.79 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 1.91–1.95 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the sixth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. In the seventh Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.77 Å) and one longer (1.79 Å) Ge–O bond length. In the eighth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.78 Å) and one longer (1.83 Å) Ge–O bond length. There are twenty-six inequivalent O sites. In the first O site, O is bonded to two Ca, one B, and one Ge atom to form distorted edge-sharing OCa2GeB tetrahedra. In the second O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the third O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Ge atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one B, and one Ge atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca and two Ge atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ca and one B atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca and two B atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ca and one B atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ge atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one Ca and two Ge atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ge atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the seventeenth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Ge atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one B, and one Ge atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two equivalent Ge atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Ca and two Ge atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Ca and two Ge atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Ge atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Ca and two Ge atoms. In the twenty-sixth O site, O is bonded to two Ca, one B, and one Ge atom to form distorted edge-sharing OCa2GeB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(FeGe)6 by Materials Project

Tm(FeGe)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Fe and eight Ge atoms to form distorted TmFe12Ge8 hexagonal bipyramids that share corners with four equivalent TmFe12Ge8 hexagonal bipyramids, faces with eight equivalent FeTm2Fe4Ge6 cuboctahedra, and faces with four TmFe12Ge8 hexagonal bipyramids. There are a spread of Tm–Fe bond distances ranging from 3.24–3.28 Å. There are a spread of Tm–Ge bond distances ranging from 2.81–2.98 Å. In the second Tm site, Tm is bonded to twelve Fe and eight Ge atoms to form distorted face-sharing TmFe12Ge8 hexagonal bipyramids. There are eight shorter (3.26 Å) and four longer (3.27 Å) Tm–Fe bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.80–2.98 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tm, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.56 Å. There are four shorter (2.50 Å) and two longer (2.68 Å) Fe–Ge bond lengths. In the second Fe site, Fe is bonded to two equivalent Tm, four Fe, and six Ge atoms to form distorted FeTm2Fe4Ge6 cuboctahedra that share corners with four equivalent FeTm2Fe4Ge6 cuboctahedra, edges with two equivalent FeTm2Fe4Ge6 cuboctahedra, faces with four equivalent FeTm2Fe4Ge6 cuboctahedra, and faces with four equivalent TmFe12Ge8 hexagonal bipyramids. There are two shorter (2.56 Å) and two longer (2.57 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.50–2.68 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tm, four Fe, and six Ge atoms. Both Fe–Fe bond lengths are 2.55 Å. There are a spread of Fe–Ge bond distances ranging from 2.48–2.68 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Tm, four Fe, and six Ge atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.51–2.67 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three Tm and six Fe atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Fe atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to three Tm and six Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to six Fe atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Tm and six Fe atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to one Tm and six Fe atoms. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ge atom. The Ge–Tm bond length is 2.80 Å. All Ge–Fe bond lengths are 2.67 Å. The Ge–Ge bond length is 2.50 Å. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ge atom. Both Ge–Fe bond lengths are 2.68 Å. The Ge–Ge bond length is 2.50 Å. In the ninth Ge site, Ge is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ge atom. The Ge–Ge bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLi7Ge8 by Materials Project

RbLi7Ge8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to six Li and seven Ge atoms. There are three shorter (3.58 Å) and three longer (3.90 Å) Rb–Li bond lengths. There are one shorter (3.74 Å) and six longer (3.87 Å) Rb–Ge bond lengths. In the second Rb site, Rb is bonded in a 12-coordinate geometry to six Li and twelve Ge atoms. There are three shorter (3.56 Å) and three longer (3.63 Å) Rb–Li bond lengths. There are a spread of Rb–Ge bond distances ranging from 3.67–3.75 Å. There are six inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Rb and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.69 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to two Rb and five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.64–3.12 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to one Rb and six Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.77–2.87 Å. In the fourth Li site, Li is bonded in a 9-coordinate geometry to one Li and nine Ge atoms. The Li–Li bond length is 3.01 Å. There are a spread of Li–Ge bond distances ranging from 2.85–3.07 Å. In the fifth Li site, Li is bonded in a 9-coordinate geometry to one Li and nine Ge atoms. The Li–Li bond length is 3.01 Å. There are six shorter (2.91 Å) and three longer (3.04 Å) Li–Ge bond lengths. In the sixth Li site, Li is bonded in a 12-coordinate geometry to four Li and twelve Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.99–3.10 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to one Rb, six Li, and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to one Rb, five Li, and three Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the third Ge site, Ge is bonded in a 11-coordinate geometry to one Rb, seven Li, and three Ge atoms. There are one shorter (2.55 Å) and two longer (2.66 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to two Rb, five Li, and three Ge atoms. There are one shorter (2.53 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Li and three Ge atoms. Both Ge–Ge bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge6Bi7O22 by Materials Project

Ge6Bi7O22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ge+3.83+ sites. In the first Ge+3.83+ site, Ge+3.83+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) Ge–O bond length. In the second Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the third Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. In the fourth Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the fifth Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the sixth Ge+3.83+ site, Ge+3.83+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.80–1.82 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four GeO4 tetrahedra and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.63 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four GeO4 tetrahedra and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.63 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.72 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.71 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.84 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.75 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.64 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ge+3.83+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge+3.83+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge+3.83+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge+3.83+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ge+3.83+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗