cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739830
title: Materials Data on La3Zn22 by Materials Project

description: La3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.15–3.68 Å. In the second La site, La is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of La–Zn bond distances ranging from 3.18–3.50 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two La and ten Zn atoms to form distorted ZnLa2Zn10 cuboctahedra that share corners with fifteen ZnLa2Zn10 cuboctahedra, edges with four ZnLa3Zn9 cuboctahedra, and faces with twenty ZnLa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.91 Å. In the second Zn site, Zn is bonded to three La and nine Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnLa3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.80 Å. In the third Zn site, Zn is bonded to two La and ten Zn atoms to form distorted ZnLa2Zn10 cuboctahedra that share corners with nineteen ZnLa2Zn10 cuboctahedra, edges with two equivalent ZnLa3Zn9 cuboctahedra, and faces with twenty ZnLa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.70 Å. In the fourth Zn site, Zn is bonded to two equivalent La and ten Zn atoms to form ZnLa2Zn10 cuboctahedra that share corners with eighteen ZnLa2Zn10 cuboctahedra, edges with eight ZnLa3Zn9 cuboctahedra, and faces with eighteen ZnLa2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent La and nine Zn atoms. Both Zn–Zn bond lengths are 2.88 Å.
DOI: 10.17188/1739832
title: Materials Data on Li3Cr2P5O16 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: 10.17188/1739833
title: Materials Data on ZnCu2Au by Materials Project

description: AuCu2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two AuCu2Zn ribbons oriented in the (1, 0, 0) direction. Au is bonded in a linear geometry to two equivalent Cu atoms. Both Au–Cu bond lengths are 2.44 Å. Cu is bonded in a linear geometry to one Au and one Zn atom. The Cu–Zn bond length is 2.31 Å. Zn is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1739834
title: Materials Data on La2Co14B by Materials Project

description: La2Co14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of La–Co bond distances ranging from 2.99–3.28 Å. Both La–B bond lengths are 3.12 Å. In the second La site, La is bonded in a 7-coordinate geometry to sixteen Co and one B atom. There are a spread of La–Co bond distances ranging from 2.97–3.31 Å. The La–B bond length is 2.86 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to two La and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.59 Å. In the second Co site, Co is bonded to four La and eight Co atoms to form CoLa4Co8 cuboctahedra that share corners with twelve CoLa4Co8 cuboctahedra and faces with four equivalent CoLa3Co9 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent La, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.72 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two La and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.58–2.73 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two La, seven Co, and one B atom. The Co–Co bond length is 2.50 Å. The Co–B bond length is 2.06 Å. In the sixth Co site, Co is bonded to three La and nine Co atoms to form distorted CoLa3Co9 cuboctahedra that share corners with eight CoLa4Co8 cuboctahedra, an edgeedge with one CoLa3Co9 cuboctahedra, and faces with four CoLa4Co8 cuboctahedra. The Co–Co bond length is 2.42 Å. B is bonded in a 6-coordinate geometry to three La and six Co atoms.
DOI: 10.17188/1739835
title: Materials Data on CaYNb2O7 by Materials Project

description: CaYNb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent CaO8 hexagonal bipyramids, edges with four equivalent YO8 hexagonal bipyramids, and edges with six NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.64 Å. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with four equivalent CaO8 hexagonal bipyramids, and edges with six NbO6 octahedra. There are two shorter (2.24 Å) and six longer (2.53 Å) Y–O bond lengths. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–54°. All Nb–O bond lengths are 2.05 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent YO8 hexagonal bipyramids, and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–49°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Y3+ atoms to form OCa2Y2 tetrahedra that share corners with six OCa2Y2 tetrahedra and an edgeedge with one OY2Nb2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb+4.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Nb+4.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, and two Nb+4.50+ atoms.
DOI: 10.17188/1739836
title: Materials Data on In4(Co4C)3 by Materials Project

description: In4(Co4C)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to four equivalent Co, four equivalent In, and one C atom. All Co–Co bond lengths are 2.64 Å. All Co–In bond lengths are 2.71 Å. The Co–C bond length is 1.88 Å. In the second Co site, Co is bonded in a linear geometry to four equivalent In and two C atoms. All Co–In bond lengths are 2.71 Å. There is one shorter (1.92 Å) and one longer (1.98 Å) Co–C bond length. In the third Co site, Co is bonded to eight Co and four equivalent In atoms to form CoIn4Co8 cuboctahedra that share corners with four equivalent CoIn4Co8 cuboctahedra, corners with four equivalent CCo6 octahedra, edges with eight equivalent InCo12 cuboctahedra, faces with four equivalent InCo12 cuboctahedra, and faces with eight equivalent CoIn4Co8 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. All Co–Co bond lengths are 2.71 Å. All Co–In bond lengths are 2.67 Å. In the fourth Co site, Co is bonded in a linear geometry to four In and two equivalent C atoms. There are two shorter (2.69 Å) and two longer (2.72 Å) Co–In bond lengths. Both Co–C bond lengths are 1.92 Å. In the fifth Co site, Co is bonded in a linear geometry to four equivalent In and two equivalent C atoms. All Co–In bond lengths are 2.70 Å. Both Co–C bond lengths are 1.91 Å. There are two inequivalent In sites. In the first In site, In is bonded to twelve Co atoms to form InCo12 cuboctahedra that share corners with twelve InCo12 cuboctahedra, edges with eight equivalent CoIn4Co8 cuboctahedra, faces with four equivalent CoIn4Co8 cuboctahedra, faces with six InCo12 cuboctahedra, and faces with four equivalent CCo6 octahedra. In the second In site, In is bonded to twelve Co atoms to form InCo12 cuboctahedra that share corners with twelve InCo12 cuboctahedra, faces with six InCo12 cuboctahedra, and faces with eight CCo6 octahedra. There are two inequivalent C sites. In the first C site, C is bonded to six Co atoms to form CCo6 octahedra that share corners with four equivalent CoIn4Co8 cuboctahedra, corners with five CCo6 octahedra, and faces with eight InCo12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second C site, C is bonded to six Co atoms to form CCo6 octahedra that share corners with six CCo6 octahedra and faces with eight equivalent InCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1739837
title: Materials Data on TaAgWO7 by Materials Project

description: TaWO6AgO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of two AgO ribbons oriented in the (1, 0, 0) direction and one TaWO6 framework. In each AgO ribbon, Ag3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.00 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Ag3+ atoms. In the TaWO6 framework, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ta–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There is two shorter (1.92 Å) and four longer (1.94 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one W6+ atom.
DOI: 10.17188/1739838
title: Materials Data on Mn3Co8N9 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: 10.17188/1739839
title: Materials Data on PrH3(SO4)3 by Materials Project

description: PrH3(SO4)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.48 Å) and six longer (2.54 Å) Pr–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.
DOI: 10.17188/1739840
title: Materials Data on VF5 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: 10.17188/1739841
title: Materials Data on Ag3SbS3 by Materials Project

description: Ag3SbS3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.54 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.49 Å. S2- is bonded to three equivalent Ag1+ and one Sb3+ atom to form corner-sharing SAg3Sb tetrahedra.
DOI: 10.17188/1739842
title: Materials Data on FeOF 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: 10.17188/1739843
title: Materials Data on CeZnSi by Materials Project

description: CeZnSi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded to six equivalent Zn and six equivalent Si atoms to form a mixture of edge and face-sharing CeZn6Si6 cuboctahedra. All Ce–Zn bond lengths are 3.18 Å. All Ce–Si bond lengths are 3.18 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Si atoms. All Zn–Si bond lengths are 2.42 Å. Si is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Zn atoms.
DOI: 10.17188/1739844
title: Materials Data on Li2CoO3 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: 10.17188/1739845
title: Materials Data on Sr3Co2TeO9 by Materials Project

description: Sr3Co2TeO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.86 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent TeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.87 Å. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent TeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.88 Å) and four longer (2.05 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent TeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 1.96–2.13 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.92 Å) and two longer (2.06 Å) Co–O bond length. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Co4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Co4+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Co4+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Co4+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Co4+ atoms.
DOI: 10.17188/1739846
title: Materials Data on LiFeP2O7 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: 10.17188/1739848
title: Materials Data on KOsN(Cl2O)2 by Materials Project

description: KOsN(OCl2)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.75–3.08 Å. There are two shorter (3.39 Å) and two longer (3.67 Å) K–Cl bond lengths. Os2+ is bonded in a distorted octahedral geometry to one N5+, one O2-, and four Cl1- atoms. The Os–N bond length is 1.69 Å. The Os–O bond length is 2.01 Å. There are two shorter (2.31 Å) and two longer (2.39 Å) Os–Cl bond lengths. N5+ is bonded in a single-bond geometry to one Os2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one Os2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Cl1- atoms. Both O–Cl bond lengths are 2.44 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Os2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Os2+, and one O2- atom.
DOI: 10.17188/1739849
title: Materials Data on CaMg2 by Materials Project

description: Mg2Ca crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six Mg atoms to form distorted CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve MgCa4Mg8 cuboctahedra, edges with four equivalent CaCa6Mg6 cuboctahedra, edges with fourteen MgCa4Mg8 cuboctahedra, faces with eight equivalent CaCa6Mg6 cuboctahedra, and faces with twelve MgCa4Mg8 cuboctahedra. There are two shorter (3.44 Å) and four longer (3.54 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.42–3.68 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Ca and eight Mg atoms to form distorted MgCa4Mg8 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve MgCa4Mg8 cuboctahedra, edges with three equivalent CaCa6Mg6 cuboctahedra, edges with fifteen MgCa4Mg8 cuboctahedra, faces with eight equivalent CaCa6Mg6 cuboctahedra, and faces with twelve MgCa4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.46 Å. In the second Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve MgCa4Mg8 cuboctahedra, edges with seven equivalent MgCa4Mg8 cuboctahedra, edges with eleven equivalent CaCa6Mg6 cuboctahedra, faces with four equivalent CaCa6Mg6 cuboctahedra, and faces with sixteen MgCa4Mg8 cuboctahedra. There are two shorter (3.27 Å) and two longer (3.44 Å) Mg–Mg bond lengths.
DOI: 10.17188/1739850
title: Materials Data on Ta2MnCr by Materials Project

description: Ta2CrMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2CrMn ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Cr and one Mn atom. The Ta–Cr bond length is 2.55 Å. The Ta–Mn bond length is 2.26 Å. Cr is bonded in a linear geometry to two equivalent Ta atoms. Mn is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1739851
title: Materials Data on GaFeN2 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: 10.17188/1739852
title: Materials Data on MgNiP2O7 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: 10.17188/1739853
title: Materials Data on CePd2Pt by Materials Project

description: CePtPd2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to four equivalent Pt and eight equivalent Pd atoms to form CePd8Pt4 cuboctahedra that share corners with twelve equivalent CePd8Pt4 cuboctahedra, edges with eight equivalent PtCe4Pd8 cuboctahedra, edges with sixteen equivalent PdCe4Pd4Pt4 cuboctahedra, faces with four equivalent PtCe4Pd8 cuboctahedra, faces with six equivalent CePd8Pt4 cuboctahedra, and faces with eight equivalent PdCe4Pd4Pt4 cuboctahedra. All Ce–Pt bond lengths are 2.95 Å. All Ce–Pd bond lengths are 2.95 Å. Pt is bonded to four equivalent Ce and eight equivalent Pd atoms to form PtCe4Pd8 cuboctahedra that share corners with twelve equivalent PtCe4Pd8 cuboctahedra, edges with eight equivalent CePd8Pt4 cuboctahedra, edges with sixteen equivalent PdCe4Pd4Pt4 cuboctahedra, faces with four equivalent CePd8Pt4 cuboctahedra, faces with six equivalent PtCe4Pd8 cuboctahedra, and faces with eight equivalent PdCe4Pd4Pt4 cuboctahedra. All Pt–Pd bond lengths are 2.95 Å. Pd is bonded to four equivalent Ce, four equivalent Pt, and four equivalent Pd atoms to form distorted PdCe4Pd4Pt4 cuboctahedra that share corners with twelve equivalent PdCe4Pd4Pt4 cuboctahedra, edges with eight equivalent CePd8Pt4 cuboctahedra, edges with eight equivalent PtCe4Pd8 cuboctahedra, edges with eight equivalent PdCe4Pd4Pt4 cuboctahedra, faces with four equivalent CePd8Pt4 cuboctahedra, faces with four equivalent PtCe4Pd8 cuboctahedra, and faces with ten equivalent PdCe4Pd4Pt4 cuboctahedra. All Pd–Pd bond lengths are 2.95 Å.
DOI: 10.17188/1739854
title: Materials Data on Li6Ni3P6WO24 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