cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1355518
title: Materials Data on ZrGe by Materials Project

description: ZrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 7-coordinate geometry to seven equivalent Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.75–3.07 Å. Ge is bonded in a 9-coordinate geometry to seven equivalent Zr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.66 Å.
DOI: 10.17188/1355519
title: Materials Data on Y2Re2Si2C by Materials Project

description: Y2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Y–Si bond distances ranging from 3.03–3.15 Å. Both Y–C bond lengths are 2.64 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.46 Å) and one longer (2.48 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Y3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.55 Å. C4- is bonded to four equivalent Y3+ and two equivalent Re3+ atoms to form edge-sharing CY4Re2 octahedra.
DOI: 10.17188/1355520
title: Materials Data on V(CrS2)2 by Materials Project

description: V(CrS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.41 Å) and four longer (2.45 Å) V–S bond lengths. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–S bond distances ranging from 2.36–2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent V2+ and three equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing SV2Cr3 trigonal bipyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one V2+ and three equivalent Cr3+ atoms.
DOI: 10.17188/1355521
title: Materials Data on Tm2Cr2C3 by Materials Project

description: Tm2Cr2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Tm–C bond distances ranging from 2.41–2.58 Å. Cr3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing CrC4 trigonal pyramids. There are a spread of Cr–C bond distances ranging from 1.89–2.00 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Tm3+ and three equivalent Cr3+ atoms. In the second C4- site, C4- is bonded to four equivalent Tm3+ and two equivalent Cr3+ atoms to form edge-sharing CTm4Cr2 octahedra.
DOI: 10.17188/1355522
title: Materials Data on Cr2FeTe4 by Materials Project

description: FeCr2Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent FeTe6 octahedra, edges with six equivalent CrTe6 octahedra, and a faceface with one FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–Te bond distances ranging from 2.71–2.80 Å. Fe2+ is bonded to six Te2- atoms to form FeTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent FeTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (2.73 Å) and four longer (2.75 Å) Fe–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Fe2+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Fe2+ atom.
DOI: 10.17188/1355523
title: Materials Data on LuU2S3O2 by Materials Project

description: U2LuS3O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U+3.50+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 2.94 Å. All U–O bond lengths are 2.32 Å. Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.67 Å) Lu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U+3.50+ and one Lu3+ atom. In the second S2- site, S2- is bonded in a square co-planar geometry to four equivalent Lu3+ atoms. O2- is bonded to four equivalent U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra.
DOI: 10.17188/1355524
title: Materials Data on TbCBr by Materials Project

description: TbCBr crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TbCBr sheet oriented in the (0, 0, 1) direction. Tb3+ is bonded in a 8-coordinate geometry to five equivalent C2- and three equivalent Br1- atoms. There are a spread of Tb–C bond distances ranging from 2.34–2.66 Å. There are two shorter (2.90 Å) and one longer (3.07 Å) Tb–Br bond lengths. C2- is bonded in a 6-coordinate geometry to five equivalent Tb3+ and one C2- atom. The C–C bond length is 1.33 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Tb3+ atoms.
DOI: 10.17188/1355525
title: Materials Data on ThCoSi by Materials Project

description: ThCoSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. In the second Th site, Th is bonded to six Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. In the third Th site, Th is bonded to six Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. In the fourth Th site, Th is bonded to six Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Th and three equivalent Si atoms. There are two shorter (2.32 Å) and one longer (2.34 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to six Th and three equivalent Si atoms. There are two shorter (2.32 Å) and one longer (2.34 Å) Co–Si bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to six Th and three equivalent Si atoms. There are two shorter (2.32 Å) and one longer (2.34 Å) Co–Si bond lengths. Si is bonded in a 9-coordinate geometry to six Th and three Co atoms.
DOI: 10.17188/1355526
title: Materials Data on LuPt by Materials Project

description: LuPt crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Lu–Pt bond distances ranging from 2.83–3.01 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Lu atoms.
DOI: 10.17188/1355527
title: Materials Data on Mn(AlS2)2 by Materials Project

description: MnAl2S4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnAl2S4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent MnS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.32 Å) and one longer (2.49 Å) Mn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent MnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.42 Å) and three longer (2.53 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.25 Å) and three longer (2.30 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three equivalent Al3+ atoms to form distorted corner-sharing SMnAl3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.
DOI: 10.17188/1355528
title: Materials Data on Ti(NbSe2)2 by Materials Project

description: Ti(NbSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with twelve equivalent NbSe6 octahedra, edges with two equivalent TiSe6 octahedra, and faces with two equivalent NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.58 Å) and four longer (2.65 Å) Ti–Se bond lengths. Nb2+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with six equivalent NbSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Nb–Se bond distances ranging from 2.59–2.87 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Nb2+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and three equivalent Nb2+ atoms.
DOI: 10.17188/1355529
title: Materials Data on HfAl5Ni2 by Materials Project

description: HfNi2Al5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Al atoms to form HfAl12 cuboctahedra that share corners with four equivalent HfAl12 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with four equivalent AlHf4Al8 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.93 Å) Hf–Al bond lengths. Ni is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.42 Å) and four longer (2.60 Å) Ni–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.93 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.93 Å. In the fourth Al site, Al is bonded to four equivalent Hf and eight Al atoms to form distorted AlHf4Al8 cuboctahedra that share corners with four equivalent AlHf4Al8 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with four equivalent AlHf4Al8 cuboctahedra.
DOI: 10.17188/1355530
title: Materials Data on PbS2 by Materials Project

description: PbS2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pb4+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. All Pb–S bond lengths are 3.12 Å. S2- is bonded in a 5-coordinate geometry to four equivalent Pb4+ and one S2- atom. The S–S bond length is 2.09 Å.
DOI: 10.17188/1355531
title: Materials Data on Sm2Fe2Si2C by Materials Project

description: Sm2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Sm–Si bond distances ranging from 3.02–3.13 Å. Both Sm–C bond lengths are 2.63 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.30 Å) and one longer (2.31 Å) Fe–Si bond lengths. The Fe–C bond length is 1.79 Å. Si4- is bonded in a 8-coordinate geometry to five equivalent Sm3+ and three equivalent Fe3+ atoms. C4- is bonded to four equivalent Sm3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CSm4Fe2 octahedra.
DOI: 10.17188/1355532
title: Materials Data on GaPPd5 by Materials Project

description: Pd5GaP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Ga, and two equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.78–2.86 Å. Both Pd–Ga bond lengths are 2.81 Å. Both Pd–P bond lengths are 2.43 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Ga atoms to form distorted PdGa4Pd8 cuboctahedra that share corners with four equivalent PdGa4Pd8 cuboctahedra, faces with four equivalent PdGa4Pd8 cuboctahedra, and faces with four equivalent GaPd12 cuboctahedra. All Pd–Ga bond lengths are 2.78 Å. Ga is bonded to twelve Pd atoms to form GaPd12 cuboctahedra that share corners with four equivalent GaPd12 cuboctahedra, faces with four equivalent PdGa4Pd8 cuboctahedra, and faces with four equivalent GaPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1355533
title: Materials Data on V2CrSe4 by Materials Project

description: V2CrSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V+2.50+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent VSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of V–Se bond distances ranging from 2.44–2.74 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with two equivalent CrSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are two shorter (2.55 Å) and four longer (2.57 Å) Cr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent V+2.50+ and two equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Cr3+ atom.
DOI: 10.17188/1355534
title: Materials Data on ZnPPd5 by Materials Project

description: Pd5ZnP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to eight equivalent Pd and four equivalent Zn atoms. All Pd–Pd bond lengths are 2.83 Å. All Pd–Zn bond lengths are 2.78 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Zn, and two equivalent P atoms. There are four shorter (2.78 Å) and one longer (2.85 Å) Pd–Pd bond lengths. Both Pd–Zn bond lengths are 2.83 Å. Both Pd–P bond lengths are 2.43 Å. Zn is bonded to twelve Pd atoms to form a mixture of corner and face-sharing ZnPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1355535
title: Materials Data on LuAl2Ni by Materials Project

description: LuNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Al atoms. There are one shorter (2.76 Å) and two longer (2.97 Å) Lu–Ni bond lengths. There are a spread of Lu–Al bond distances ranging from 3.02–3.22 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Al atoms. There are two shorter (2.47 Å) and four longer (2.50 Å) Ni–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Lu and three equivalent Ni atoms.
DOI: 10.17188/1355536
title: Materials Data on Ce2AlNO3 by Materials Project

description: Ce2AlO3N is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Ce–N bond lengths are 2.66 Å. There are one shorter (2.34 Å) and four longer (2.65 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Ce–N bond length is 2.29 Å. There are four shorter (2.58 Å) and four longer (2.66 Å) Ce–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 7°. The Al–N bond length is 2.03 Å. There is four shorter (1.88 Å) and one longer (2.11 Å) Al–O bond length. N3- is bonded to five Ce3+ and one Al3+ atom to form distorted NCe5Al octahedra that share a cornercorner with one OCe5Al octahedra, corners with four equivalent NCe5Al octahedra, edges with four equivalent NCe5Al octahedra, and edges with four equivalent OCe5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ce3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to five Ce3+ and one Al3+ atom to form distorted OCe5Al octahedra that share a cornercorner with one NCe5Al octahedra, corners with four equivalent OCe5Al octahedra, edges with four equivalent NCe5Al octahedra, and edges with four equivalent OCe5Al octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1355537
title: Materials Data on Ti2CoSe4 by Materials Project

description: Ti2CoSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six equivalent TiSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–Se bond distances ranging from 2.56–2.62 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.46 Å) and four longer (2.49 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ti3+ and two equivalent Co2+ atoms to form a mixture of distorted edge and corner-sharing SeTi3Co2 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Co2+ atom.
DOI: 10.17188/1355538
title: Materials Data on Cs2NpO4 by Materials Project

description: Cs2NpO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.51 Å. Np6+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.92 Å) and four longer (2.20 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Np6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one Np6+ atom.
DOI: 10.17188/1355539
title: Materials Data on Er2Re2Si2C by Materials Project

description: Er2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Er–Si bond distances ranging from 3.00–3.13 Å. Both Er–C bond lengths are 2.62 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.45 Å) and one longer (2.48 Å) Re–Si bond lengths. The Re–C bond length is 1.94 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Er3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.52 Å. C4- is bonded to four equivalent Er3+ and two equivalent Re3+ atoms to form edge-sharing CEr4Re2 octahedra.
DOI: 10.17188/1355540
title: Materials Data on InPPd5 by Materials Project

description: Pd5InP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent PdIn4Pd8 cuboctahedra, and faces with four equivalent InPd12 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–In bond lengths are 2.82 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent In, and two equivalent P atoms. All Pd–Pd bond lengths are 2.82 Å. Both Pd–In bond lengths are 2.90 Å. Both Pd–P bond lengths are 2.44 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with four equivalent InPd12 cuboctahedra, faces with four equivalent PdIn4Pd8 cuboctahedra, and faces with four equivalent InPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.