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DOE OSTI2020

Materials Data on Nd2CuGe6 by Materials Project

Nd2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Ge atoms. There are eight shorter (3.10 Å) and two longer (3.27 Å) Nd–Ge bond lengths. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Cu and ten Ge atoms. All Nd–Cu bond lengths are 3.18 Å. There are a spread of Nd–Ge bond distances ranging from 3.14–3.37 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.37–2.44 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Cu, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.93 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Nd and five Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Nd 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 Nd, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Nd and five Ge atoms. The Ge–Ge bond length is 2.50 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Cu, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2CuGe6 by Materials Project

Yb2CuGe6 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 8-coordinate geometry to four equivalent Cu and ten Ge atoms. All Yb–Cu bond lengths are 3.10 Å. There are a spread of Yb–Ge bond distances ranging from 3.09–3.34 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Yb and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.35–2.44 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 Cu, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.86 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 2.86 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 Cu, 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 2.49 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Yb, two equivalent Cu, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Ge6 by Materials Project

Li11Ge6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to seven Li and four Ge atoms. There are a spread of Li–Li bond distances ranging from 2.56–2.91 Å. There are a spread of Li–Ge bond distances ranging from 2.67–2.84 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to two Li and five Ge atoms. The Li–Li bond length is 2.97 Å. There are a spread of Li–Ge bond distances ranging from 2.62–3.00 Å. In the third Li site, Li is bonded in a 10-coordinate geometry to five Li and ten Ge atoms. There are two shorter (2.89 Å) and one longer (2.92 Å) Li–Li bond lengths. There are a spread of Li–Ge bond distances ranging from 3.00–3.09 Å. In the fourth Li site, Li is bonded in a 12-coordinate geometry to one Li and five Ge atoms. There are one shorter (2.65 Å) and four longer (2.78 Å) Li–Ge bond lengths. In the fifth Li site, Li is bonded in a distorted water-like geometry to four equivalent Li and two equivalent Ge atoms. Both Li–Ge bond lengths are 2.61 Å. In the sixth Li site, Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are a spread of Li–Ge bond distances ranging from 2.76–2.84 Å. In the seventh Li site, Li is bonded in a 3-coordinate geometry to four Li and five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.67–2.84 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to eleven Li atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight Li and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the third Ge site, Ge is bonded in a 11-coordinate geometry to nine Li and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Li and two Ge atoms. The Ge–Ge bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Al2Ge7 by Materials Project

Ba5Al2Ge7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Al and eight Ge atoms to form a mixture of distorted edge and face-sharing BaAl4Ge8 cuboctahedra. There are two shorter (3.60 Å) and two longer (3.69 Å) Ba–Al bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.54–3.83 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to three Al and eight Ge atoms. There are a spread of Ba–Al bond distances ranging from 3.53–3.83 Å. There are a spread of Ba–Ge bond distances ranging from 3.46–3.91 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.62 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to one Al and eight Ge atoms. The Ba–Al bond length is 3.52 Å. There are a spread of Ba–Ge bond distances ranging from 3.42–3.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six Ba and three Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.49–2.52 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.50–2.67 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to seven Ba and one Al atom. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are two shorter (2.62 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Ba, one Al, and two Ge atoms. The Ge–Ge bond length is 2.71 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Ba, one Al, and three Ge atoms. In the fifth Ge site, Ge is bonded in a distorted single-bond geometry to six Ba and one Al atom. In the sixth Ge site, Ge is bonded in a distorted water-like geometry to six Ba and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho8(AlGe3)3 by Materials Project

Ho8(AlGe3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Ho–Al bond lengths are 3.19 Å. There are a spread of Ho–Ge bond distances ranging from 2.99–3.04 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Ho–Ge bond distances ranging from 3.02–3.60 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Al and seven Ge atoms. Both Ho–Al bond lengths are 3.20 Å. There are a spread of Ho–Ge bond distances ranging from 2.98–3.55 Å. In the fourth Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Ho–Al bond lengths are 3.19 Å. There are a spread of Ho–Ge bond distances ranging from 3.00–3.04 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Ho and four Ge atoms. There are two shorter (2.65 Å) and two longer (2.67 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Ge atoms. All Al–Ge bond lengths are 2.68 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.73 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Al, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Al, and one Ge atom. In the fifth Ge site, Ge is bonded to eight Ho and four equivalent Ge atoms to form a mixture of distorted edge and face-sharing GeHo8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5Cr5Ge6 by Materials Project

V5Cr5Ge6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent V sites. In the first V site, V is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The V–Cr bond length is 2.60 Å. There are a spread of V–Ge bond distances ranging from 2.50–2.74 Å. In the second V site, V is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The V–Cr bond length is 2.57 Å. There are a spread of V–Ge bond distances ranging from 2.52–2.73 Å. In the third V site, V is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The V–Cr bond length is 2.54 Å. There are a spread of V–Ge bond distances ranging from 2.50–2.72 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to two equivalent V and four Ge atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) V–V bond lengths. There are a spread of V–Ge bond distances ranging from 2.55–2.57 Å. There are five inequivalent Cr sites. In the first Cr site, Cr is bonded in a 7-coordinate geometry to one V and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.50–2.73 Å. In the second Cr site, Cr is bonded in a 7-coordinate geometry to one V and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.48–2.73 Å. In the third Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.74 Å. In the fourth Cr site, Cr is bonded in a 7-coordinate geometry to one V and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.49–2.73 Å. In the fifth Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.74 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to three V, five Cr, and two equivalent Ge atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four V and six Cr atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to five V and five Cr atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to five V and five Cr atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six V and four Cr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm3(Ge3Pt2)2 by Materials Project

Sm3(Pt2Ge3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.33–3.41 Å. There are a spread of Sm–Ge bond distances ranging from 3.24–3.45 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.23–3.30 Å. There are a spread of Sm–Ge bond distances ranging from 3.08–3.13 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.30–3.37 Å. There are a spread of Sm–Ge bond distances ranging from 3.28–3.46 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to five Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.50–2.70 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to five Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.50–2.71 Å. In the third Pt site, Pt is bonded in a 5-coordinate geometry to four Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.53 Å. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four Sm and five Ge atoms. There are one shorter (2.44 Å) and four longer (2.55 Å) Pt–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Sm, three Pt, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Pt atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Sm and four Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Sm, three Pt, and one Ge atom. In the fifth Ge site, Ge is bonded in a distorted trigonal planar geometry to four Sm and three Pt atoms. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Sm and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(Ge3Pt2)2 by Materials Project

Y3Pt4Ge6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.19–3.31 Å. There are a spread of Y–Ge bond distances ranging from 3.04–3.11 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.26–3.36 Å. There are a spread of Y–Ge bond distances ranging from 3.25–3.42 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.29–3.39 Å. There are a spread of Y–Ge bond distances ranging from 3.23–3.43 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four Y and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.54 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to five Y and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.68 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to four Y and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.47–2.53 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to five Y and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.68 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Y, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four Y and four Pt atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Y, three equivalent Pt, and one Ge atom. In the fourth Ge site, Ge is bonded in a distorted trigonal planar geometry to four Y and three Pt atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Y and three Pt atoms. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Y and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11Ge10 by Materials Project

Yb11Ge10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.94–3.71 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.95–3.20 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.01–3.39 Å. In the fourth Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.24 Å) and four longer (3.26 Å) Yb–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Yb and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to eight Yb and one Ge atom. The Ge–Ge bond length is 2.47 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to eight Yb and one Ge atom. The Ge–Ge bond length is 2.94 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to eight Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Ge3Pt2)2 by Materials Project

Pr3Pt4Ge6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.30–3.33 Å. There are a spread of Pr–Ge bond distances ranging from 3.13–3.18 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.39–3.46 Å. There are a spread of Pr–Ge bond distances ranging from 3.29–3.48 Å. In the third Pr site, Pr is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.38 Å) and two longer (3.42 Å) Pr–Pt bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.31–3.50 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to five Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.78 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.57 Å. In the third Pt site, Pt is bonded in a 5-coordinate geometry to four Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.58 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to five Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.77 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Pr and four Pt atoms. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to four Pr and three Pt atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Pr and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Pr, three Pt, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to four Pr, three Pt, and one Ge atom. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Pr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(Ge3Pt2)2 by Materials Project

Dy3(Pt2Ge3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Dy–Pt bond distances ranging from 3.19–3.30 Å. There are six shorter (3.04 Å) and two longer (3.10 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.27 Å) and two longer (3.34 Å) Dy–Pt bond lengths. There are a spread of Dy–Ge bond distances ranging from 3.24–3.42 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Dy–Pt bond distances ranging from 3.29–3.38 Å. There are a spread of Dy–Ge bond distances ranging from 3.21–3.41 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.42–2.53 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.67 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.68 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to four Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.46–2.52 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Dy and four Pt atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Dy and three Pt atoms. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to four Dy and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Dy, three Pt, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to four Dy and four Pt atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Dy, three Pt, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(Ge3Pt2)2 by Materials Project

Nd3(Pt2Ge3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Nd–Pt bond distances ranging from 3.27–3.30 Å. There are six shorter (3.11 Å) and two longer (3.15 Å) Nd–Ge bond lengths. In the second Nd site, Nd is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.35 Å) and two longer (3.39 Å) Nd–Pt bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.28–3.47 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Nd–Pt bond distances ranging from 3.36–3.44 Å. There are a spread of Nd–Ge bond distances ranging from 3.25–3.46 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to five Nd and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.75 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four Nd and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.54 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to five Nd and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.73 Å. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four Nd and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.55 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Nd and four Pt atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Nd, three Pt, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to four Nd and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Nd, three Pt, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Nd and three Pt atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Nd and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(Ge3Pt2)2 by Materials Project

Tb3(Pt2Ge3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Tb–Pt bond distances ranging from 3.22–3.28 Å. There are a spread of Tb–Ge bond distances ranging from 3.05–3.57 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Tb–Pt bond distances ranging from 3.29–3.36 Å. There are a spread of Tb–Ge bond distances ranging from 3.25–3.44 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.31 Å) and two longer (3.40 Å) Tb–Pt bond lengths. There are a spread of Tb–Ge bond distances ranging from 3.19–3.45 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.70 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.52 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.69 Å. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four Tb and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.53 Å) Pt–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Tb and four Pt atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Tb, three Pt, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to five Tb and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Tb, three Pt, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Tb and three Pt atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Tb and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3InGe by Materials Project

La3GeIn crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are ten inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four In and two equivalent Ge atoms. There are two shorter (3.22 Å) and two longer (3.98 Å) La–In bond lengths. Both La–Ge bond lengths are 3.13 Å. In the second La site, La is bonded in a 4-coordinate geometry to two equivalent In and two equivalent Ge atoms. Both La–In bond lengths are 3.22 Å. Both La–Ge bond lengths are 3.10 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent In and four Ge atoms. Both La–In bond lengths are 3.92 Å. There are two shorter (3.16 Å) and two longer (3.20 Å) La–Ge bond lengths. In the fourth La site, La is bonded in a 4-coordinate geometry to four In and two equivalent Ge atoms. There are two shorter (3.22 Å) and two longer (3.99 Å) La–In bond lengths. Both La–Ge bond lengths are 3.12 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to four In and two Ge atoms. There are a spread of La–In bond distances ranging from 3.38–3.55 Å. There are one shorter (3.20 Å) and one longer (3.22 Å) La–Ge bond lengths. In the sixth La site, La is bonded in a 6-coordinate geometry to three In and three Ge atoms. There are a spread of La–In bond distances ranging from 3.35–3.54 Å. There are a spread of La–Ge bond distances ranging from 3.19–3.34 Å. In the seventh La site, La is bonded in a 6-coordinate geometry to three In and three Ge atoms. There are a spread of La–In bond distances ranging from 3.35–3.42 Å. There are a spread of La–Ge bond distances ranging from 3.19–3.49 Å. In the eighth La site, La is bonded in a 6-coordinate geometry to three In and three Ge atoms. There are a spread of La–In bond distances ranging from 3.34–3.59 Å. There are a spread of La–Ge bond distances ranging from 3.19–3.31 Å. In the ninth La site, La is bonded in a 5-coordinate geometry to one In and four Ge atoms. The La–In bond length is 3.36 Å. There are a spread of La–Ge bond distances ranging from 3.21–3.71 Å. In the tenth La site, La is bonded to two In and three Ge atoms to form distorted edge-sharing LaIn2Ge3 trigonal bipyramids. There are one shorter (3.31 Å) and one longer (3.32 Å) La–In bond lengths. There are two shorter (3.60 Å) and one longer (3.72 Å) La–Ge bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to eight La atoms. In the second In site, In is bonded in a 10-coordinate geometry to nine La and one In atom. The In–In bond length is 3.05 Å. In the third In site, In is bonded in a 10-coordinate geometry to nine La and one Ge atom. The In–Ge bond length is 3.05 Å. In the fourth In site, In is bonded in a 10-coordinate geometry to nine La and one In atom. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine La atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine La atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to eight La and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCd4(GeO3)5 by Materials Project

LiCd4(GeO3)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.46 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.42 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.41 Å. In the third Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.38 Å. In the fourth Cd site, Cd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.59 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 CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–64°. 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 CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–65°. There is two shorter (1.75 Å) and two 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 CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li and two Ge atoms. In the second O site, O is bonded to three Cd and one Ge atom to form a mixture of distorted corner and edge-sharing OCd3Ge tetrahedra. In the third O site, O is bonded to three Cd and one Ge atom to form distorted OCd3Ge tetrahedra that share corners with three OCd3Ge tetrahedra, corners with two equivalent OLiCd2Ge trigonal pyramids, and edges with two OCd3Ge tetrahedra. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Ge atoms. In the fifth O site, O is bonded to three Cd and one Ge atom to form distorted OCd3Ge tetrahedra that share corners with two OCd3Ge tetrahedra, a cornercorner with one OLiCd2Ge trigonal pyramid, edges with two OCd3Ge tetrahedra, and an edgeedge with one OLiCd2Ge trigonal pyramid. In the sixth O site, O is bonded to three Cd and one Ge atom to form distorted OCd3Ge tetrahedra that share corners with two OCd3Ge tetrahedra, a cornercorner with one OLiCd2Ge trigonal pyramid, and edges with two OCd3Ge tetrahedra. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Ge atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Cd and two Ge atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one Ge atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Cd, and one Ge atom. In the twelfth O site, O is bonded to one Li, two Cd, and one Ge atom to form a mixture of distorted corner and edge-sharing OLiCd2Ge trigonal pyramids. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to two Cd and one Ge atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cd and one Ge atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Cd, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni17(GeSe)4 by Materials Project

Ni17(GeSe)4 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ni17(GeSe)4 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.55 Å. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.55 Å) Ni–Ni bond lengths. There are two shorter (2.54 Å) and two longer (2.55 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Ni bond lengths. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to eight Ni, two equivalent Ge, and two equivalent Se atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.64 Å. Both Ni–Ge bond lengths are 2.48 Å. Both Ni–Se bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Ge bond lengths are 2.50 Å. Both Ni–Se bond lengths are 2.33 Å. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Se bond lengths are 2.32 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.53 Å. Both Ni–Ge bond lengths are 2.52 Å. Both Ni–Se bond lengths are 2.33 Å. In the eighth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with four equivalent NiNi4Se5 square pyramids, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the ninth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the tenth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the eleventh Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the twelfth Ni site, Ni is bonded to four equivalent Ni and five Se atoms to form distorted NiNi4Se5 square pyramids that share corners with four equivalent GeNi12 cuboctahedra, corners with four equivalent NiNi4Se5 square pyramids, edges with four equivalent NiNi8Ge4 cuboctahedra, a faceface with one GeNi12 cuboctahedra, and faces with four equivalent NiNi4Se5 square pyramids. There are one shorter (2.28 Å) and four longer (2.56 Å) Ni–Se bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, corners with four equivalent NiNi4Se5 square pyramids, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, faces with eight NiNi8Ge4 cuboctahedra, and a faceface with one NiNi4Se5 square pyramid. In the second Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. In the third Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. In the fourth Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ni atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4InGe4Rh by Materials Project

Tb4RhInGe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to two equivalent Rh and six Ge atoms. Both Tb–Rh bond lengths are 3.37 Å. There are a spread of Tb–Ge bond distances ranging from 2.95–3.03 Å. In the second Tb site, Tb is bonded in a 11-coordinate geometry to three equivalent Rh, two equivalent In, and six Ge atoms. There are one shorter (3.10 Å) and two longer (3.13 Å) Tb–Rh bond lengths. Both Tb–In bond lengths are 3.41 Å. There are a spread of Tb–Ge bond distances ranging from 2.95–3.11 Å. In the third Tb site, Tb is bonded in a 9-coordinate geometry to one Rh, two equivalent In, and six Ge atoms. The Tb–Rh bond length is 3.25 Å. Both Tb–In bond lengths are 3.39 Å. There are a spread of Tb–Ge bond distances ranging from 2.98–3.11 Å. In the fourth Tb site, Tb is bonded in a 10-coordinate geometry to four In and six Ge atoms. There are two shorter (3.44 Å) and two longer (3.48 Å) Tb–In bond lengths. There are a spread of Tb–Ge bond distances ranging from 2.97–3.23 Å. Rh is bonded in a 4-coordinate geometry to six Tb and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.49–2.58 Å. There are two inequivalent In sites. In the first In site, In is bonded to eight Tb and four Ge atoms to form a mixture of corner and face-sharing InTb8Ge4 cuboctahedra. There are two shorter (2.88 Å) and two longer (3.13 Å) In–Ge bond lengths. In the second In site, In is bonded to eight Tb and four Ge atoms to form a mixture of corner and face-sharing InTb8Ge4 cuboctahedra. There are two shorter (2.87 Å) and two longer (2.92 Å) In–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two In, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, one Rh, one In, 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 seven Tb, one In, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Tb, three equivalent Rh, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCd4(GeO3)5 by Materials Project

NaCd4(GeO3)5 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.86 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.44 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.46 Å. In the third Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.38 Å. In the fourth Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.77 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 CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.83 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–64°. 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 four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Ge atoms. In the second O site, O is bonded to three Cd and one Ge atom to form a mixture of distorted corner and edge-sharing OCd3Ge tetrahedra. In the third O site, O is bonded to three Cd and one Ge atom to form a mixture of distorted corner and edge-sharing OCd3Ge tetrahedra. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two Ge atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to three Cd and one Ge atom. In the sixth O site, O is bonded to three Cd and one Ge atom to form a mixture of distorted corner and edge-sharing OCd3Ge tetrahedra. 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 2-coordinate geometry to one Na, one Cd, and two Ge atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one Ge atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and two Ge atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Ge atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Cd, and one Ge atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cd and one Ge atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cd and one Ge atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Ge atom.

36 MATERIALS SCIENCE↗