cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275745
title: Materials Data on Cs2LiCr(CN)6 by Materials Project

description: Cs2LiCr(CN)6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional and consists of two chromium molecules and one Cs2Li(CN)6 framework. In the Cs2Li(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. All Cs–N bond lengths are 3.60 Å. Li1+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.22 Å) and four longer (2.27 Å) Li–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. The N–C bond length is 1.18 Å. In the second N3- site, N3- is bonded in a linear geometry to one Li1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. The N–C bond length is 1.18 Å.
DOI: 10.17188/1275747
title: Materials Data on Ca3(AlN2)2 by Materials Project

description: Ca3(AlN2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.97 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–3.13 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–3.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.88–1.95 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.98 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing NCa5Al octahedra. The corner-sharing octahedra tilt angles range from 13–72°. In the second N3- site, N3- is bonded in a 3-coordinate geometry to four Ca2+ and three Al3+ atoms. In the third N3- site, N3- is bonded to four Ca2+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing NCa4Al2 octahedra. The corner-sharing octahedra tilt angles range from 13–72°. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to five Ca2+ and two Al3+ atoms.
DOI: 10.17188/1275748
title: Materials Data on ZrI2 by Materials Project

description: ZrI2 is Molybdenite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two ZrI2 sheets oriented in the (0, 0, 1) direction. Zr2+ is bonded to six I1- atoms to form distorted edge-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.93–3.15 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms.
DOI: 10.17188/1275749
title: Materials Data on Xe by Materials Project

description: Xe is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two xenon molecules. Xe is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1275750
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of five CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275751
title: Materials Data on LiWCl6 by Materials Project

description: LiWCl6 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three LiWCl6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with three equivalent LiCl6 octahedra and edges with three equivalent WCl6 octahedra. There are three shorter (2.54 Å) and three longer (2.61 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share an edgeedge with one LiCl6 octahedra and edges with three WCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.58 Å. There are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with three LiCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.27–2.45 Å. In the second W5+ site, W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with three equivalent LiCl6 octahedra. All W–Cl bond lengths are 2.35 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one W5+ atom.
DOI: 10.17188/1275752
title: Materials Data on Cd2Fe(CN)6 by Materials Project

description: Fe(Cd(CN)3)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one iron molecule and one Cd(CN)3 sheet oriented in the (0, 0, 1) direction. In the Cd(CN)3 sheet, Cd2+ is bonded to six equivalent N3- atoms to form edge-sharing CdN6 octahedra. There are three shorter (2.38 Å) and three longer (2.39 Å) Cd–N bond lengths. C+1.83+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C+1.83+ atom.
DOI: 10.17188/1275753
title: Materials Data on ZrHg3(SeCl3)2 by Materials Project

description: ZrHg3(SeCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with twelve HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There are four shorter (2.49 Å) and two longer (2.50 Å) Zr–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Cl1- atoms to form distorted HgSe2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. Both Hg–Se bond lengths are 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 3.21–3.36 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Cl1- atoms to form HgSe2Cl4 octahedra that share corners with four equivalent ZrCl6 octahedra and edges with four equivalent HgSe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. Both Hg–Se bond lengths are 2.57 Å. There are two shorter (3.12 Å) and two longer (3.15 Å) Hg–Cl bond lengths. Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1275754
title: Materials Data on LaZnRh by Materials Project

description: LaRhZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to five Rh atoms. There are a spread of La–Rh bond distances ranging from 2.98–3.20 Å. In the second La site, La is bonded in a 5-coordinate geometry to five Rh and six Zn atoms. There are a spread of La–Rh bond distances ranging from 2.91–3.04 Å. There are a spread of La–Zn bond distances ranging from 3.29–3.36 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six La and three Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.79–2.90 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four La and five Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.65–2.76 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent La and four Rh atoms. In the second Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent La and four Rh atoms.
DOI: 10.17188/1275755
title: Materials Data on Yb5Au4 by Materials Project

description: Yb5Au4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Yb–Au bond distances ranging from 3.08–3.71 Å. In the second Yb site, Yb is bonded to six Au atoms to form a mixture of distorted edge, face, and corner-sharing YbAu6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Yb–Au bond distances ranging from 2.96–3.08 Å. In the third Yb site, Yb is bonded to six Au atoms to form a mixture of face and corner-sharing YbAu6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Yb–Au bond distances ranging from 2.99–3.19 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to eight Yb and one Au atom. The Au–Au bond length is 2.92 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to eight Yb and one Au atom. In the third Au site, Au is bonded in a 7-coordinate geometry to eight Yb atoms.
DOI: 10.17188/1275756
title: Materials Data on Li2GaIr (SG:225) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1275757
title: Materials Data on Eu2B4Rh5 by Materials Project

description: Eu2Rh5B4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to ten Rh and six equivalent B atoms. There are a spread of Eu–Rh bond distances ranging from 3.10–3.29 Å. There are two shorter (3.04 Å) and four longer (3.21 Å) Eu–B bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Eu and four equivalent B atoms. All Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent B atoms. All Rh–B bond lengths are 2.13 Å. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Eu and four equivalent B atoms. All Rh–B bond lengths are 2.18 Å. B is bonded in a 5-coordinate geometry to three equivalent Eu and five Rh atoms.
DOI: 10.17188/1275758
title: Materials Data on Cs(BCl)6 by Materials Project

description: Cs(BCl)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.66–4.09 Å. In the second Cs site, Cs is bonded to twelve Cl atoms to form distorted edge-sharing CsCl12 cuboctahedra. There are a spread of Cs–Cl bond distances ranging from 3.72–3.84 Å. There are four inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one Cl atom. The B–Cl bond length is 1.80 Å. In the second B site, B is bonded in a single-bond geometry to one Cl atom. The B–Cl bond length is 1.79 Å. In the third B site, B is bonded in a single-bond geometry to one Cl atom. The B–Cl bond length is 1.80 Å. In the fourth B site, B is bonded in a single-bond geometry to one Cl atom. The B–Cl bond length is 1.80 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to two equivalent Cs and one B atom. In the second Cl site, Cl is bonded in a single-bond geometry to two equivalent Cs and one B atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Cs and one B atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to two Cs and one B atom.
DOI: 10.17188/1275759
title: Materials Data on NbP2NCl12 by Materials Project

description: NbCl6P2NCl6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NbCl6 clusters and four P2NCl6 clusters. In each NbCl6 cluster, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In each P2NCl6 cluster, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.56 Å. There are a spread of P–Cl bond distances ranging from 1.97–1.99 Å. N3- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1275761
title: Materials Data on Rb2AgAu3I8 by Materials Project

description: Rb2Au3AgI8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Rb–I bond distances ranging from 3.83–4.17 Å. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in a distorted linear geometry to three I1- atoms. There are two shorter (2.61 Å) and one longer (3.61 Å) Au–I bond lengths. In the second Au+1.67+ site, Au+1.67+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Au–I bond lengths. Ag1+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.88 Å) and two longer (2.91 Å) Ag–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+, one Au+1.67+, and one Ag1+ atom. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one Au+1.67+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Au+1.67+, and one Ag1+ atom. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Au+1.67+ atoms.
DOI: 10.17188/1275762
title: Materials Data on Ce2Br3N by Materials Project

description: Ce2NBr3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Ce–N bond lengths. There are a spread of Ce–Br bond distances ranging from 3.01–3.32 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Br1- atoms. There are one shorter (2.31 Å) and one longer (2.37 Å) Ce–N bond lengths. There are a spread of Ce–Br bond distances ranging from 3.04–3.33 Å. N3- is bonded to four Ce3+ atoms to form edge-sharing NCe4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.
DOI: 10.17188/1275764
title: Materials Data on LiTm2Cl5 by Materials Project

description: LiTm2Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Li–Cl bond distances ranging from 2.41–2.81 Å. Tm is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.56–3.17 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Tm atoms to form distorted ClTm4 trigonal pyramids that share corners with eight equivalent ClLiTm3 tetrahedra, edges with two equivalent ClLiTm3 tetrahedra, and edges with two equivalent ClTm4 trigonal pyramids. In the second Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Tm atoms. In the third Cl site, Cl is bonded to one Li and three equivalent Tm atoms to form distorted ClLiTm3 tetrahedra that share corners with three equivalent ClLiTm3 tetrahedra, corners with four equivalent ClTm4 trigonal pyramids, edges with two equivalent ClLiTm3 tetrahedra, and an edgeedge with one ClTm4 trigonal pyramid.
DOI: 10.17188/1275765
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Sn atoms to form a mixture of corner, edge, and face-sharing MgMg6Sn6 cuboctahedra. All Mg–Mg bond lengths are 2.95 Å. All Mg–Sn bond lengths are 3.46 Å. Sn is bonded in a 12-coordinate geometry to twelve equivalent Mg atoms.
DOI: 10.17188/1275766
title: Materials Data on Zr(SeCl6)2 by Materials Project

description: Zr(SeCl6)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with two equivalent SeCl6 octahedra and edges with two equivalent SeCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Zr–Cl bond distances ranging from 2.47–2.52 Å. Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share a cornercorner with one ZrCl6 octahedra and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Se–Cl bond distances ranging from 2.19–2.96 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.
DOI: 10.17188/1275767
title: Materials Data on Cs2ZnFe(CN)6 by Materials Project

description: FeCs2Zn(CN)6 crystallizes in the cubic P4_232 space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Zn(CN)6 framework. In the Cs2Zn(CN)6 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve CsN12 cuboctahedra, faces with six CsN12 cuboctahedra, and faces with four equivalent ZnN6 octahedra. There are a spread of Cs–N bond distances ranging from 3.71–3.74 Å. In the second Cs1+ site, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent ZnN6 octahedra. All Cs–N bond lengths are 3.73 Å. Zn2+ is bonded to six equivalent N3- atoms to form ZnN6 octahedra that share faces with eight CsN12 cuboctahedra. All Zn–N bond lengths are 2.16 Å. C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four Cs1+, one Zn2+, and one C+1.83+ atom.
DOI: 10.17188/1275768
title: Materials Data on Sc6Ni16Ge7 by Materials Project

description: Sc6Ni16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to eight Ni and four equivalent Ge atoms. All Sc–Ni bond lengths are 2.82 Å. All Sc–Ge bond lengths are 2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Sc, six Ni, and four Ge atoms. There are three shorter (2.59 Å) and three longer (2.78 Å) Ni–Ni bond lengths. There are one shorter (2.41 Å) and three longer (2.56 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three equivalent Ge atoms. All Ni–Ni bond lengths are 2.66 Å. All Ni–Ge bond lengths are 2.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Sc and eight Ni atoms to form a mixture of corner and face-sharing GeSc4Ni8 cuboctahedra.