cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759441
title: Materials Data on Mn5(AsO5)4 by Materials Project

description: Mn5(AsO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn4+ site, Mn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.64–2.22 Å. In the third Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.57 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of As–O bond distances ranging from 1.65–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Mn4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one As5+ atom.
DOI: 10.17188/1759442
title: Materials Data on LiNiOF 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: 10.17188/1759443
title: Materials Data on LiV2F7 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: 10.17188/1759444
title: Materials Data on NbCr4Si by Materials Project

description: NbCr4Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 1-coordinate geometry to three equivalent Nb, twelve Cr, and one Si atom. All Nb–Nb bond lengths are 3.00 Å. There are six shorter (2.85 Å) and six longer (2.86 Å) Nb–Cr bond lengths. The Nb–Si bond length is 2.79 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with twelve equivalent CrNb3Cr6Si3 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with twenty CrCr6Si6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the second Cr site, Cr is bonded to six equivalent Cr and six equivalent Si atoms to form CrCr6Si6 cuboctahedra that share corners with twelve equivalent CrNb3Cr6Si3 cuboctahedra, edges with six equivalent CrCr6Si6 cuboctahedra, and faces with twenty CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.33 Å. All Cr–Si bond lengths are 2.86 Å. In the third Cr site, Cr is bonded to three equivalent Nb, six Cr, and three equivalent Si atoms to form CrNb3Cr6Si3 cuboctahedra that share corners with eighteen CrNb6Cr6 cuboctahedra, edges with six equivalent CrNb3Cr6Si3 cuboctahedra, and faces with eighteen CrNb6Cr6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.71 Å) and two longer (2.76 Å) Cr–Si bond lengths. Si is bonded in a 10-coordinate geometry to one Nb and twelve Cr atoms.
DOI: 10.17188/1759446
title: Materials Data on Zn(CdN)2 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: 10.17188/1759447
title: Materials Data on HfAlIr by Materials Project

description: HfIrAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Ir, and four equivalent Al atoms. There are two shorter (3.21 Å) and one longer (3.23 Å) Hf–Hf bond lengths. There are a spread of Hf–Ir bond distances ranging from 2.83–3.19 Å. There are two shorter (3.16 Å) and two longer (3.18 Å) Hf–Al bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four Hf, seven Ir, and five Al atoms. The Hf–Hf bond length is 2.94 Å. There are a spread of Hf–Ir bond distances ranging from 3.01–3.07 Å. There are a spread of Hf–Al bond distances ranging from 3.03–3.18 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six Hf and six Al atoms to form distorted IrHf6Al6 cuboctahedra that share corners with six IrHf6Al6 cuboctahedra and edges with six IrHf6Al2Ir4 cuboctahedra. There are a spread of Ir–Al bond distances ranging from 2.58–2.74 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to six Hf, four Ir, and two equivalent Al atoms. There are a spread of Ir–Ir bond distances ranging from 2.64–2.72 Å. Both Ir–Al bond lengths are 2.54 Å. In the third Ir site, Ir is bonded to six Hf, four equivalent Ir, and two equivalent Al atoms to form distorted IrHf6Al2Ir4 cuboctahedra that share corners with six IrHf6Al6 cuboctahedra and edges with six IrHf6Al2Ir4 cuboctahedra. Both Ir–Al bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Hf, four Ir, and two equivalent Al atoms. Both Al–Al bond lengths are 2.65 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Hf, two equivalent Ir, and four Al atoms. There are one shorter (2.59 Å) and one longer (2.77 Å) Al–Al bond lengths.
DOI: 10.17188/1759448
title: Materials Data on SrCa7Mn8O23 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: 10.17188/1759449
title: Materials Data on Ca2AlNiO5 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: 10.17188/1759450
title: Materials Data on BaNaSr3(SbO4)3 by Materials Project

description: NaBaSr3(SbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Na–O bond distances ranging from 2.24–2.29 Å. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.18 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.18 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–22°. There are a spread of Sb–O bond distances ranging from 1.91–2.11 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Sb–O bond distances ranging from 1.91–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, two equivalent Sr2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, four Sr2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, two Sr2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Sb5+ atoms.
DOI: 10.17188/1759451
title: Materials Data on KSnAuS3 by Materials Project

description: KAuSnS3 crystallizes in the tetragonal P4cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.25 Å) and four longer (3.65 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.22 Å) and four longer (3.66 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.54 Å) and four longer (3.67 Å) K–S bond lengths. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are four shorter (3.31 Å) and four longer (3.71 Å) K–S bond lengths. Au1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) Au–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form edge-sharing SnS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.51 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form edge-sharing SnS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.49 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Au1+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two Sn4+ atoms.
DOI: 10.17188/1759452
title: Materials Data on ErCuPbS3 by Materials Project

description: ErCuPbS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.71 Å) and two longer (2.75 Å) Er–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ErS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.40 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.98–3.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Er3+, one Cu1+, and three equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+, one Cu1+, and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Er3+, two equivalent Cu1+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1759453
title: Materials Data on TmGeIr by Materials Project

description: TmIrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Ge atoms. There are a spread of Tm–Ir bond distances ranging from 3.01–3.26 Å. There are a spread of Tm–Ge bond distances ranging from 2.95–3.01 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.55–2.62 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Ir atoms.
DOI: 10.17188/1759454
title: Materials Data on WO2 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: 10.17188/1759455
title: Materials Data on Mg7VH16 by Materials Project

description: Mg7VH16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There are four shorter (1.99 Å) and four longer (2.07 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 2.06 Å. V2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All V–H bond lengths are 1.86 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing HMg3V tetrahedra. In the second H1- site, H1- is bonded to four Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra.
DOI: 10.17188/1759456
title: Materials Data on Y2Mg3(SiO4)3 by Materials Project

description: Mg3Y2(SiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.44 Å) Mg–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Y–O bond lengths are 2.23 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Y3+, and one Si4+ atom.
DOI: 10.17188/1759457
title: Materials Data on Ca16Mn14Al2O43 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: 10.17188/1759458
title: Materials Data on CaFe3Si2O9 by Materials Project

description: CaFe3Si2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.53 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Fe–O bond distances ranging from 1.88–2.24 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five FeO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Fe+2.67+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe+2.67+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to five Fe+2.67+ atoms to form edge-sharing OFe5 square pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Fe+2.67+, and one Si4+ atom.
DOI: 10.17188/1759459
title: Materials Data on Li7V3P8O29 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: 10.17188/1759460
title: Materials Data on Y3In2(GaO4)3 by Materials Project

description: Y3In2(GaO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.47 Å) Y–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All In–O bond lengths are 2.18 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Ga–O bond lengths are 1.87 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one In3+, and one Ga3+ atom.
DOI: 10.17188/1759461
title: Materials Data on Sr3WN3 by Materials Project

description: Sr3WN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sr2+ is bonded to five equivalent N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.73–3.07 Å. W3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All W–N bond lengths are 1.87 Å. N3- is bonded to five equivalent Sr2+ and one W3+ atom to form a mixture of distorted edge and corner-sharing NSr5W octahedra. The corner-sharing octahedra tilt angles range from 20–43°.
DOI: 10.17188/1759462
title: Materials Data on AlVNi2 by Materials Project

description: Ni2VAl is Tetraauricupride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to four equivalent V and eight equivalent Ni atoms to form distorted VV4Ni8 cuboctahedra that share corners with four equivalent VV4Ni8 cuboctahedra, corners with sixteen equivalent NiAl4V4 cuboctahedra, edges with eight equivalent NiAl4V4 cuboctahedra, and faces with eight equivalent VV4Ni8 cuboctahedra. All V–V bond lengths are 2.65 Å. All V–Ni bond lengths are 2.59 Å. Ni is bonded to four equivalent V and four equivalent Al atoms to form distorted NiAl4V4 cuboctahedra that share corners with eight equivalent VV4Ni8 cuboctahedra, corners with eight equivalent NiAl4V4 cuboctahedra, edges with four equivalent VV4Ni8 cuboctahedra, edges with twelve equivalent NiAl4V4 cuboctahedra, and faces with six equivalent NiAl4V4 cuboctahedra. All Ni–Al bond lengths are 2.49 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1759463
title: Materials Data on ZrNp3 by Materials Project

description: Np3Zr is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Zr atoms to form NpZr4Np8 cuboctahedra that share corners with twelve equivalent NpZr4Np8 cuboctahedra, edges with eight equivalent ZrNp12 cuboctahedra, edges with sixteen NpZr4Np8 cuboctahedra, faces with four equivalent ZrNp12 cuboctahedra, and faces with fourteen NpZr4Np8 cuboctahedra. There are four shorter (3.06 Å) and four longer (3.19 Å) Np–Np bond lengths. All Np–Zr bond lengths are 3.19 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Zr atoms to form NpZr4Np8 cuboctahedra that share corners with four equivalent NpZr4Np8 cuboctahedra, corners with eight equivalent ZrNp12 cuboctahedra, edges with twenty-four NpZr4Np8 cuboctahedra, faces with six equivalent ZrNp12 cuboctahedra, and faces with twelve NpZr4Np8 cuboctahedra. All Np–Zr bond lengths are 3.06 Å. Zr is bonded to twelve Np atoms to form ZrNp12 cuboctahedra that share corners with four equivalent ZrNp12 cuboctahedra, corners with eight equivalent NpZr4Np8 cuboctahedra, edges with eight equivalent ZrNp12 cuboctahedra, edges with sixteen equivalent NpZr4Np8 cuboctahedra, faces with four equivalent ZrNp12 cuboctahedra, and faces with fourteen NpZr4Np8 cuboctahedra.
DOI: 10.17188/1759465
title: Materials Data on Dy3Mg2CrS8 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: 10.17188/1759466
title: Materials Data on NdAu by Materials Project

description: NdAu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Nd–Au bond distances ranging from 3.11–3.21 Å. Au is bonded in a 7-coordinate geometry to seven equivalent Nd atoms.