cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275769
title: Materials Data on NaPr4I7N2 by Materials Project

description: NaPr4N2I7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Na–I bond distances ranging from 3.08–3.52 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.33 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.34 Å. There are a spread of Pr–I bond distances ranging from 3.15–3.42 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Pr–N bond lengths. There are a spread of Pr–I bond distances ranging from 3.24–3.76 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.36 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.73 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form edge-sharing NPr4 tetrahedra. In the second N3- site, N3- is bonded to four Pr3+ atoms to form edge-sharing NPr4 tetrahedra. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Pr3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three Pr3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Pr3+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three Pr3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Pr3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Pr3+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Pr3+ atoms.
DOI: 10.17188/1275770
title: Materials Data on AgBiTe2 by Materials Project

description: AgBiTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with three equivalent AgTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with nine AgTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are three shorter (2.84 Å) and three longer (3.20 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing AgTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ag–Te bond lengths are 3.07 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent AgTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent AgTe6 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (3.11 Å) and three longer (3.35 Å) Bi–Te bond lengths. In the second Bi3+ site, Bi3+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Bi–Te bond lengths are 3.17 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi3+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second Te2- site, Te2- is bonded to six Ag1+ atoms to form a mixture of edge and corner-sharing TeAg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third Te2- site, Te2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 6–11°.
DOI: 10.17188/1275771
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 thirteen 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: 10.17188/1275772
title: Materials Data on FeP4 by Materials Project

description: FeP4 is Sylvanite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with two equivalent PFe2P2 tetrahedra and edges with two equivalent FeP6 octahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.26 Å. In the second Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with four equivalent PFe2P2 tetrahedra and edges with two equivalent FeP6 octahedra. There are a spread of Fe–P bond distances ranging from 2.20–2.32 Å. There are four inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded in a 1-coordinate geometry to one Fe3+ and three P+0.75- atoms. There are a spread of P–P bond distances ranging from 2.21–2.29 Å. In the second P+0.75- site, P+0.75- is bonded to two Fe3+ and two P+0.75- atoms to form distorted PFe2P2 tetrahedra that share corners with three FeP6 octahedra and corners with two equivalent PFe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. The P–P bond length is 2.27 Å. In the third P+0.75- site, P+0.75- is bonded in a 1-coordinate geometry to one Fe3+ and three P+0.75- atoms. There are one shorter (2.19 Å) and one longer (2.26 Å) P–P bond lengths. In the fourth P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two Fe3+ and two P+0.75- atoms. The P–P bond length is 2.27 Å.
DOI: 10.17188/1275773
title: Materials Data on Tb(PRu)2 by Materials Project

description: TbRu2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent P atoms. All Tb–Ru bond lengths are 3.15 Å. All Tb–P bond lengths are 3.11 Å. Ru is bonded in a 12-coordinate geometry to four equivalent Tb and four equivalent P atoms. All Ru–P bond lengths are 2.36 Å. P is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Ru, and one P atom. The P–P bond length is 2.41 Å.
DOI: 10.17188/1275774
title: Materials Data on Ca7GeN6 by Materials Project

description: Ca7GeN6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share a cornercorner with one GeN4 tetrahedra, corners with six equivalent CaN5 trigonal bipyramids, an edgeedge with one GeN4 tetrahedra, and edges with three CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.31–2.78 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share a cornercorner with one GeN4 tetrahedra, corners with six equivalent CaN5 trigonal bipyramids, an edgeedge with one GeN4 tetrahedra, and edges with three CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.37–2.87 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–3.00 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.48 Å) and two longer (2.56 Å) Ca–N bond lengths. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with four CaN5 trigonal bipyramids and edges with four CaN5 trigonal bipyramids. There is two shorter (1.90 Å) and two longer (1.92 Å) Ge–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to six Ca2+ and one Ge4+ atom. In the second N3- site, N3- is bonded to five Ca2+ and one Ge4+ atom to form distorted NCa5Ge octahedra that share corners with two equivalent NCa5Ge octahedra, corners with four equivalent NCa6 pentagonal pyramids, an edgeedge with one NCa5Ge octahedra, and edges with two equivalent NCa6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 71°. In the third N3- site, N3- is bonded to six Ca2+ atoms to form distorted NCa6 pentagonal pyramids that share corners with four equivalent NCa5Ge octahedra, edges with two equivalent NCa5Ge octahedra, and edges with three equivalent NCa6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–73°.
DOI: 10.17188/1275775
title: Materials Data on Sr(InAu)2 by Materials Project

description: Sr(AuIn)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to seven Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.25–3.58 Å. There are a spread of Sr–In bond distances ranging from 3.59–3.63 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. There are a spread of Au–In bond distances ranging from 2.78–2.95 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Sr, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.90 Å. There are a spread of Au–In bond distances ranging from 2.76–2.89 Å. There are two inequivalent In sites. In the first In site, In is bonded to two equivalent Sr and four Au atoms to form a mixture of distorted corner and edge-sharing InSr2Au4 tetrahedra. In the second In site, In is bonded in a 5-coordinate geometry to two equivalent Sr and five Au atoms.
DOI: 10.17188/1275776
title: Materials Data on NbCo3 by Materials Project

description: NbCo3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 10-coordinate geometry to three equivalent Nb and thirteen Co atoms. All Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Co bond distances ranging from 2.67–2.97 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to one Nb and fifteen Co atoms. The Nb–Nb bond length is 2.94 Å. There are a spread of Nb–Co bond distances ranging from 2.68–2.84 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are a spread of Nb–Co bond distances ranging from 2.75–2.83 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to five Nb and seven Co atoms to form a mixture of edge, face, and corner-sharing CoNb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.70 Å. In the second Co site, Co is bonded to four Nb and eight Co atoms to form a mixture of distorted edge, face, and corner-sharing CoNb4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.33–2.80 Å. In the third Co site, Co is bonded in a 4-coordinate geometry to four Nb and twelve Co atoms. All Co–Co bond lengths are 2.75 Å. In the fourth Co site, Co is bonded to three equivalent Nb and nine Co atoms to form CoNb3Co9 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb3Co9 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra. In the fifth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra.
DOI: 10.17188/1275777
title: Materials Data on Rb2NbCl6 by Materials Project

description: Rb2NbCl6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent NbCl6 octahedra. There are eight shorter (3.63 Å) and four longer (3.68 Å) Rb–Cl bond lengths. Nb4+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. There are two shorter (2.43 Å) and four longer (2.45 Å) Nb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Nb4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Nb4+ atom.
DOI: 10.17188/1275778
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: 10.17188/1275779
title: Materials Data on Na3Hg2 by Materials Project

description: Na3Hg2 is Modderite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Hg atoms. Both Na–Na bond lengths are 3.49 Å. There are four shorter (3.21 Å) and two longer (3.28 Å) Na–Hg bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Hg atoms. Both Na–Na bond lengths are 3.32 Å. There are two shorter (3.15 Å) and four longer (3.24 Å) Na–Hg bond lengths. In the third Na site, Na is bonded to six Na atoms to form corner-sharing NaNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. Both Na–Na bond lengths are 3.53 Å. Hg is bonded in a 6-coordinate geometry to six Na atoms.
DOI: 10.17188/1275780
title: Materials Data on Dy2MgSi2 by Materials Project

description: MgDy2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.86 Å. Dy3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.95 Å) and four longer (3.02 Å) Dy–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Dy3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.
DOI: 10.17188/1275781
title: Materials Data on Te3Pt2 by Materials Project

description: Pt2Te3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two PtTe sheets oriented in the (0, 0, 1) direction and two PtTe2 sheets oriented in the (0, 0, 1) direction. In each PtTe sheet, Pt3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Te2- atoms. All Pt–Te bond lengths are 2.64 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Pt3+ atoms. In each PtTe2 sheet, Pt3+ is bonded to six Te2- atoms to form edge-sharing PtTe6 octahedra. There are three shorter (2.71 Å) and three longer (2.73 Å) Pt–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Pt3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Pt3+ atoms.
DOI: 10.17188/1275790
title: Materials Data on Ce3CuGeSe7 by Materials Project

description: Ce3CuGeSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.97–3.33 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.39 Å) and three longer (2.43 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Ce3+ and one Ge4+ atom.
DOI: 10.17188/1275791
title: Materials Data on Rb5Ta(TlAs2)2 by Materials Project

description: Rb5Ta(TlAs2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to one Tl1+ and five As3- atoms. The Rb–Tl bond length is 3.67 Å. There are one shorter (3.75 Å) and four longer (3.99 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three As3- atoms. There are one shorter (3.73 Å) and one longer (3.83 Å) Rb–Tl bond lengths. There are a spread of Rb–As bond distances ranging from 3.57–3.67 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two equivalent Tl1+ and five As3- atoms. There are one shorter (3.75 Å) and one longer (3.84 Å) Rb–Tl bond lengths. There are a spread of Rb–As bond distances ranging from 3.42–3.82 Å. Ta5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Ta–As bond distances ranging from 2.50–2.54 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five Rb1+ and two As3- atoms. There are one shorter (2.78 Å) and one longer (2.93 Å) Tl–As bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent As3- atoms. Both Tl–As bond lengths are 2.86 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five Rb1+, one Ta5+, and one Tl1+ atom. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Rb1+, one Ta5+, and one Tl1+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to five Rb1+, one Ta5+, and one Tl1+ atom.
DOI: 10.17188/1275792
title: Materials Data on W2NCl8 by Materials Project

description: W2NCl8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one W2NCl8 ribbon oriented in the (0, 0, 1) direction. W+5.50+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing WNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The W–N bond length is 1.83 Å. There are a spread of W–Cl bond distances ranging from 2.29–2.68 Å. N3- is bonded in a linear geometry to two equivalent W+5.50+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+5.50+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W+5.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+5.50+ atom.
DOI: 10.17188/1275793
title: Materials Data on ThMg2 by Materials Project

description: ThMg2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are two shorter (3.03 Å) and four longer (3.04 Å) Mg–Mg bond lengths. All Mg–Th bond lengths are 3.53 Å. In the second Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.13 Å. There are two shorter (3.53 Å) and four longer (3.55 Å) Mg–Th bond lengths. In the third Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are three shorter (3.56 Å) and three longer (3.57 Å) Mg–Th bond lengths. There are five inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. There are one shorter (3.66 Å) and three longer (3.73 Å) Th–Th bond lengths. In the second Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. There are three shorter (3.53 Å) and three longer (3.57 Å) Th–Mg bond lengths. There are one shorter (3.60 Å) and three longer (3.73 Å) Th–Th bond lengths. In the third Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. All Th–Mg bond lengths are 3.53 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. All Th–Mg bond lengths are 3.56 Å. In the fifth Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. All Th–Mg bond lengths are 3.57 Å. There are one shorter (3.60 Å) and three longer (3.73 Å) Th–Th bond lengths.
DOI: 10.17188/1275796
title: Materials Data on ZrIn3 by Materials Project

description: ZrIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve In atoms to form ZrIn12 cuboctahedra that share corners with four equivalent ZrIn12 cuboctahedra, edges with eight equivalent ZrIn12 cuboctahedra, edges with sixteen equivalent InZr4In8 cuboctahedra, faces with four equivalent ZrIn12 cuboctahedra, and faces with eight equivalent InZr4In8 cuboctahedra. There are four shorter (3.04 Å) and eight longer (3.29 Å) Zr–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Zr and eight In atoms to form distorted InZr4In8 cuboctahedra that share corners with twelve equivalent InZr4In8 cuboctahedra, edges with eight equivalent ZrIn12 cuboctahedra, edges with eight equivalent InZr4In8 cuboctahedra, faces with four equivalent ZrIn12 cuboctahedra, and faces with ten equivalent InZr4In8 cuboctahedra. There are four shorter (3.04 Å) and four longer (3.29 Å) In–In bond lengths. In the second In site, In is bonded in a square co-planar geometry to four equivalent Zr and eight equivalent In atoms.