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DOE OSTI2020

Materials Data on Nd3(CuGe)4 by Materials Project

Nd3(CuGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.07 Å) and two longer (3.15 Å) Nd–Cu bond lengths. There are two shorter (3.07 Å) and four longer (3.15 Å) Nd–Ge bond lengths. In the second Nd site, Nd is bonded to eight equivalent Cu and six Ge atoms to form distorted face-sharing NdCu8Ge6 octahedra. All Nd–Cu bond lengths are 3.46 Å. There are four shorter (3.01 Å) and two longer (3.10 Å) Nd–Ge bond lengths. Cu is bonded in a 10-coordinate geometry to five Nd, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.51 Å. There are a spread of Cu–Ge bond distances ranging from 2.53–2.71 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Nd, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Nd and six equivalent Cu atoms.

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Materials Data on Tm3(GePd)4 by Materials Project

Tm3(PdGe)4 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 in a 12-coordinate geometry to six equivalent Pd and six Ge atoms. There are four shorter (3.04 Å) and two longer (3.12 Å) Tm–Pd bond lengths. There are two shorter (3.00 Å) and four longer (3.02 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded to six Ge atoms to form distorted edge-sharing TmGe6 octahedra. All Tm–Ge bond lengths are 3.03 Å. Pd is bonded in a 12-coordinate geometry to three equivalent Tm and four Ge atoms. There are one shorter (2.55 Å) and three longer (2.59 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six equivalent Pd atoms.

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Materials Data on Ho(CrGe)6 by Materials Project

Ho(CrGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded to eight Ge atoms to form distorted edge-sharing HoGe8 hexagonal bipyramids. There are two shorter (2.88 Å) and six longer (2.95 Å) Ho–Ge bond lengths. Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.55–2.68 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Cr atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Cr atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Ho, six equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.57 Å.

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Materials Data on Er3(CuGe)4 by Materials Project

Er3Cu4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (2.98 Å) and two longer (3.04 Å) Er–Cu bond lengths. There are two shorter (2.99 Å) and four longer (3.03 Å) Er–Ge bond lengths. In the second Er site, Er is bonded to six Ge atoms to form distorted edge-sharing ErGe6 octahedra. There are four shorter (2.92 Å) and two longer (2.99 Å) Er–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Er, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.55 Å. There are a spread of Cu–Ge bond distances ranging from 2.49–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Er and six equivalent Cu atoms.

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Materials Data on Sm3(CoGe2)2 by Materials Project

Sm3(CoGe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Co and eight Ge atoms. There are a spread of Sm–Co bond distances ranging from 2.97–3.32 Å. There are a spread of Sm–Ge bond distances ranging from 3.02–3.33 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eight Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.43 Å. Co is bonded in a 4-coordinate geometry to four equivalent Sm and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.35–2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Sm, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.76 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three equivalent Co atoms.

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Materials Data on Tm3(CuGe)4 by Materials Project

Tm3(CuGe)4 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 in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (2.97 Å) and two longer (3.04 Å) Tm–Cu bond lengths. There are two shorter (2.97 Å) and four longer (3.02 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded to six Ge atoms to form distorted edge-sharing TmGe6 octahedra. There are four shorter (2.91 Å) and two longer (2.98 Å) Tm–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Tm, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.46–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

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Materials Data on Sr3(AlGe2)2 by Materials Project

Sr3(AlGe2)2 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent Al and seven Ge atoms. Both Sr–Al bond lengths are 3.30 Å. There are a spread of Sr–Ge bond distances ranging from 3.11–3.39 Å. In the second Sr site, Sr is bonded to six Ge atoms to form distorted edge-sharing SrGe6 octahedra. There are two shorter (3.29 Å) and four longer (3.32 Å) Sr–Ge bond lengths. Al is bonded in a 4-coordinate geometry to two equivalent Sr and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.55–2.70 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to five Sr, one Al, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.66 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to five Sr and three equivalent Al atoms.

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Materials Data on Tb3(MnGe)4 by Materials Project

Tb3(MnGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Mn and six Ge atoms. There are two shorter (3.05 Å) and four longer (3.10 Å) Tb–Mn bond lengths. There are two shorter (2.98 Å) and four longer (3.03 Å) Tb–Ge bond lengths. In the second Tb site, Tb is bonded to six Ge atoms to form TbGe6 octahedra that share corners with four equivalent MnTb3Ge4 tetrahedra, edges with two equivalent TbGe6 octahedra, and edges with eight equivalent MnTb3Ge4 tetrahedra. There are four shorter (2.97 Å) and two longer (3.04 Å) Tb–Ge bond lengths. Mn is bonded to three equivalent Tb and four Ge atoms to form distorted MnTb3Ge4 tetrahedra that share a cornercorner with one TbGe6 octahedra, corners with five equivalent MnTb3Ge4 tetrahedra, edges with two equivalent TbGe6 octahedra, edges with six equivalent MnTb3Ge4 tetrahedra, and faces with four equivalent MnTb3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–Ge bond distances ranging from 2.54–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Tb and six equivalent Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.78 Å.

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Materials Data on Gd3(CuGe)4 by Materials Project

Gd3Cu4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.03 Å) and two longer (3.10 Å) Gd–Cu bond lengths. There are two shorter (3.03 Å) and four longer (3.10 Å) Gd–Ge bond lengths. In the second Gd site, Gd is bonded to six Ge atoms to form distorted edge-sharing GdGe6 octahedra. There are four shorter (2.97 Å) and two longer (3.05 Å) Gd–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Gd, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.52–2.64 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Gd, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Gd and six equivalent Cu atoms.

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DOE OSTI2020

Materials Data on Ce3(AgGe)4 by Materials Project

Ce3Ag4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent Ag and six Ge atoms. There are four shorter (3.20 Å) and two longer (3.34 Å) Ce–Ag bond lengths. There are two shorter (3.19 Å) and four longer (3.20 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded to eight equivalent Ag and six Ge atoms to form distorted face-sharing CeAg8Ge6 octahedra. All Ce–Ag bond lengths are 3.60 Å. There are four shorter (3.21 Å) and two longer (3.22 Å) Ce–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to five Ce, one Ag, and four Ge atoms. The Ag–Ag bond length is 2.79 Å. There are a spread of Ag–Ge bond distances ranging from 2.63–2.80 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ce, two equivalent Ag, 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 three Ce and six equivalent Ag atoms.

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Materials Data on Tb3Co2Ge3 by Materials Project

Tb3Co2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 11-coordinate geometry to four equivalent Co and seven Ge atoms. There are a spread of Tb–Co bond distances ranging from 3.02–3.16 Å. There are a spread of Tb–Ge bond distances ranging from 2.99–3.22 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to four equivalent Co and five Ge atoms. All Tb–Co bond lengths are 3.11 Å. There are a spread of Tb–Ge bond distances ranging from 2.94–3.21 Å. Co is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Co atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.92 Å.

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Materials Data on Co2(GeS)3 by Materials Project

Co2(GeS)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ge and four S atoms to form CoGe2S4 octahedra that share corners with six CoGe2S4 octahedra and corners with four equivalent GeCo2S2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. Both Co–Ge bond lengths are 2.44 Å. There are two shorter (2.22 Å) and two longer (2.28 Å) Co–S bond lengths. In the second Co site, Co is bonded to four Ge and two equivalent S atoms to form CoGe4S2 octahedra that share corners with six CoGe2S4 octahedra and corners with four equivalent SCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are two shorter (2.32 Å) and two longer (2.38 Å) Co–Ge bond lengths. Both Co–S bond lengths are 2.17 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent Co and two equivalent S atoms to form GeCo2S2 tetrahedra that share corners with four equivalent CoGe2S4 octahedra, corners with two equivalent GeCo2S2 tetrahedra, and an edgeedge with one GeCo2S2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–72°. There are one shorter (2.42 Å) and one longer (2.57 Å) Ge–S bond lengths. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two Co and two equivalent Ge atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Ge–Ge bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a distorted bent 120 degrees geometry to two Co atoms. In the second S site, S is bonded to two equivalent Co and two equivalent Ge atoms to form SCo2Ge2 tetrahedra that share corners with four equivalent CoGe4S2 octahedra, corners with two equivalent SCo2Ge2 tetrahedra, and an edgeedge with one SCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°.

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Materials Data on Gd2Al3Ge4 by Materials Project

Gd2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to six Al and eight Ge atoms. There are a spread of Gd–Al bond distances ranging from 3.20–3.47 Å. There are a spread of Gd–Ge bond distances ranging from 3.12–3.19 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to four equivalent Gd and six Ge atoms. There are four shorter (2.58 Å) and two longer (2.80 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Gd and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.55–2.86 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, three Al, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.94 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd and five Al atoms.

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Materials Data on Nd2Ge2Ru by Materials Project

Nd2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to four equivalent Ru and six Ge atoms. There are a spread of Nd–Ru bond distances ranging from 3.13–3.38 Å. There are a spread of Nd–Ge bond distances ranging from 3.03–3.30 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Nd–Ru bond lengths are 3.42 Å. There are a spread of Nd–Ge bond distances ranging from 2.98–3.41 Å. Ru is bonded in a 4-coordinate geometry to six Nd and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.49–2.64 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to five Nd and three equivalent Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Nd, one Ru, and one Ge atom. The Ge–Ge bond length is 2.73 Å.

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Materials Data on Li2Pr2Ge3 by Materials Project

Li2Pr2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Pr and four Ge atoms to form a mixture of distorted face, edge, and corner-sharing LiPr3Ge4 tetrahedra. There are one shorter (3.15 Å) and two longer (3.19 Å) Li–Pr bond lengths. There are a spread of Li–Ge bond distances ranging from 2.60–2.76 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Ge atoms. There are five shorter (3.17 Å) and four longer (3.35 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Li and six Ge atoms. There are four shorter (3.16 Å) and two longer (3.21 Å) Pr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Pr, and two equivalent Ge atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Li and three Pr atoms.

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Materials Data on Lu3Ge3Ru2 by Materials Project

Lu3Ru2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to four equivalent Ru and six Ge atoms. There are one shorter (3.07 Å) and three longer (3.11 Å) Lu–Ru bond lengths. There are a spread of Lu–Ge bond distances ranging from 2.96–3.10 Å. In the second Lu site, Lu is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. All Lu–Ru bond lengths are 3.19 Å. There are a spread of Lu–Ge bond distances ranging from 2.89–3.25 Å. Ru is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.44–2.66 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Lu, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Ru atoms.

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Materials Data on Er3Ge3Ru2 by Materials Project

Er3Ru2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to four equivalent Ru and six Ge atoms. There are a spread of Er–Ru bond distances ranging from 3.09–3.15 Å. There are a spread of Er–Ge bond distances ranging from 2.98–3.13 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. All Er–Ru bond lengths are 3.22 Å. There are a spread of Er–Ge bond distances ranging from 2.92–3.31 Å. Ru is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.45–2.67 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Er, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.71 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Ru atoms.

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Materials Data on Ge3P6H42N12O25 by Materials Project

(GeP2H6(NO4)2)6(NH4)12O2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of twelve ammonium molecules; two water molecules; and two GeP2H6(NO4)2 ribbons oriented in the (0, 1, 0) direction. In each GeP2H6(NO4)2 ribbon, there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent N and four equivalent O atoms to form GeN2O4 octahedra that share corners with four equivalent PO4 tetrahedra. Both Ge–N bond lengths are 1.99 Å. All Ge–O bond lengths are 1.90 Å. In the second Ge site, Ge is bonded to two equivalent N and four O atoms to form GeN2O4 octahedra that share corners with four PO4 tetrahedra. Both Ge–N bond lengths are 1.99 Å. All Ge–O bond lengths are 1.90 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GeN2O4 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GeN2O4 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ge and three H atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ge and three H atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. There are five 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. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom.

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