cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759467
title: Materials Data on VH6SO8 by Materials Project

description: VH6SO8 is Tetraauricupride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two VH6SO8 clusters. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.35 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one V4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom.
DOI: 10.17188/1759469
title: Materials Data on Rb3Mo4(P2O11)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: 10.17188/1759471
title: Materials Data on Fe3C 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: 10.17188/1759472
title: Materials Data on Ni6OF11 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: 10.17188/1759473
title: Materials Data on Mg3Si4O13 by Materials Project

description: (Mg3Si4O12)2O2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two water molecules and one Mg3Si4O12 sheet oriented in the (0, 0, 1) direction. In the Mg3Si4O12 sheet, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.15 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.11 Å) Mg–O bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Si–O bond lengths are 1.64 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.
DOI: 10.17188/1759474
title: Materials Data on SbPb3S4 by Materials Project

description: PbSbS2(PbS)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one PbS sheet oriented in the (0, 0, 1) direction and one PbSbS2 sheet oriented in the (0, 0, 1) direction. In the PbS sheet, there are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.73–3.05 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.75–3.10 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb+3.33+ atoms to form a mixture of edge and corner-sharing SPb5 square pyramids. In the second S2- site, S2- is bonded in a single-bond geometry to five Pb+3.33+ atoms. In the PbSbS2 sheet, Pb+3.33+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.70–3.04 Å. Sb2- is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Pb+3.33+ and two equivalent Sb2- atoms. In the second S2- site, S2- is bonded in a single-bond geometry to four equivalent Pb+3.33+ and one Sb2- atom.
DOI: 10.17188/1759475
title: Materials Data on Zr3(CrGa3)2 by Materials Project

description: Zr3(CrGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to two equivalent Cr and nine Ga atoms. Both Zr–Cr bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.84–3.05 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ga atoms. All Zr–Cr bond lengths are 3.08 Å. There are a spread of Zr–Ga bond distances ranging from 2.72–2.93 Å. Cr is bonded to four Zr, two equivalent Cr, and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing CrZr4Cr2Ga6 cuboctahedra. Both Cr–Cr bond lengths are 2.68 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.78 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, two equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Zr, four equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Zr and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are one shorter (2.57 Å) and one longer (2.79 Å) Ga–Ga bond lengths.
DOI: 10.17188/1759476
title: Materials Data on Na8Zr6BBr20 by Materials Project

description: Na8Zr6BBr20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are one shorter (3.04 Å) and three longer (3.18 Å) Na–Br bond lengths. Zr+2.50+ is bonded to one B3- and five Br1- atoms to form a mixture of corner and edge-sharing ZrBBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.32 Å. There are four shorter (2.73 Å) and one longer (2.88 Å) Zr–Br bond lengths. B3- is bonded to six equivalent Zr+2.50+ atoms to form BZr6 octahedra that share corners with six equivalent BrNa4Zr square pyramids. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Na1+ and one Zr+2.50+ atom to form BrNa4Zr square pyramids that share a cornercorner with one BZr6 octahedra, corners with four equivalent BrNa4 tetrahedra, and edges with four equivalent BrNa4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded to four equivalent Na1+ atoms to form corner-sharing BrNa4 tetrahedra. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.
DOI: 10.17188/1759477
title: Materials Data on CaGdS2 by Materials Project

description: CaGdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with four equivalent CaS6 octahedra, and edges with eight equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.81 Å) and two longer (2.82 Å) Ca–S bond lengths. Gd is bonded to six S atoms to form GdS6 octahedra that share corners with six equivalent GdS6 octahedra, edges with four equivalent GdS6 octahedra, and edges with eight equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.81 Å) and two longer (2.82 Å) Gd–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to two equivalent Ca and four equivalent Gd atoms to form a mixture of corner and edge-sharing SCa2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to four equivalent Ca and two equivalent Gd atoms to form SCa4Gd2 octahedra that share corners with six equivalent SCa4Gd2 octahedra and edges with twelve SCa2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1759478
title: Materials Data on Na4Al3Si3CNO13 by Materials Project

description: Na4Al3Si3CNO13 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. In the second Na1+ site, Na1+ is bonded to one N3- and three O2- atoms to form distorted NaNO3 tetrahedra that share a cornercorner with one NaNO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The Na–N bond length is 2.48 Å. There are a spread of Na–O bond distances ranging from 2.36–2.39 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 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 four NaO4 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four NaO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.23 Å. N3- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1759480
title: Materials Data on Cs2GaHgI6 by Materials Project

description: Cs2HgGaI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent GaI6 octahedra. All Cs–I bond lengths are 4.24 Å. Hg1+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.10 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.90 Å. I1- is bonded to four equivalent Cs1+, one Hg1+, and one Ga3+ atom to form a mixture of distorted edge, face, and corner-sharing ICs4GaHg octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1759481
title: Materials Data on Na3NbHO2F7 by Materials Project

description: Na3NbHO2F7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to one O and six F atoms to form distorted NaOF6 pentagonal bipyramids that share a cornercorner with one NaOF5 octahedra, corners with three equivalent NbO2F5 pentagonal bipyramids, an edgeedge with one NaOF5 octahedra, an edgeedge with one NaOF6 pentagonal bipyramid, and an edgeedge with one NbO2F5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 69°. The Na–O bond length is 2.44 Å. There are a spread of Na–F bond distances ranging from 2.30–2.61 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to one O and six F atoms. The Na–O bond length is 2.62 Å. There are a spread of Na–F bond distances ranging from 2.37–2.76 Å. In the third Na site, Na is bonded to one O and five F atoms to form NaOF5 octahedra that share a cornercorner with one NaOF6 pentagonal bipyramid, corners with four equivalent NbO2F5 pentagonal bipyramids, and an edgeedge with one NaOF6 pentagonal bipyramid. The Na–O bond length is 2.46 Å. There are a spread of Na–F bond distances ranging from 2.30–2.41 Å. Nb is bonded to two O and five F atoms to form NbO2F5 pentagonal bipyramids that share corners with four equivalent NaOF5 octahedra, corners with three equivalent NaOF6 pentagonal bipyramids, and an edgeedge with one NaOF6 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–63°. There is one shorter (1.97 Å) and one longer (1.98 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.96–2.06 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two equivalent F atoms. Both H–F bond lengths are 1.15 Å. In the second H site, H is bonded in a linear geometry to two equivalent F atoms. Both H–F bond lengths are 1.16 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Nb, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one O atom. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two Na and one Nb atom. In the second F site, F is bonded in a distorted single-bond geometry to three Na and one H atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Na and one Nb atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three Na and one H atom. In the fifth F site, F is bonded in a 3-coordinate geometry to two Na and one Nb atom. In the sixth F site, F is bonded in a 4-coordinate geometry to three Na and one Nb atom. In the seventh F site, F is bonded in a distorted tetrahedral geometry to three Na and one Nb atom.
DOI: 10.17188/1759482
title: Materials Data on ScHgPd2 by Materials Project

description: ScPd2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScPd2Hg ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Pd atoms. Both Sc–Pd bond lengths are 2.25 Å. Pd is bonded in a linear geometry to one Sc and one Hg atom. The Pd–Hg bond length is 2.76 Å. Hg is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1759483
title: Materials Data on NaFe2PbF9 by Materials Project

description: NaPbFe2F9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent FeF6 octahedra and edges with four FeF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Na–F bond distances ranging from 2.27–2.80 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four FeF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–45°. There is two shorter (1.94 Å) and four longer (1.96 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent FeF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is four shorter (1.95 Å) and two longer (1.99 Å) Fe–F bond length. Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.98 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, one Fe3+, and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, one Fe3+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1759486
title: Materials Data on Mg4(MoO4)3 by Materials Project

description: Mg4(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MoO4 tetrahedra and faces with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with three equivalent MoO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mg–O bond distances ranging from 2.03–2.24 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. There are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.84–2.52 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–63°. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo+5.33+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Mo+5.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Mo+5.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mo+5.33+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mo+5.33+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Mo+5.33+ atom.
DOI: 10.17188/1759487
title: Materials Data on LiMn(PO3)3 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: 10.17188/1759488
title: Materials Data on Dy2Ni2Sn by Materials Project

description: Dy2Ni2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.80 Å) and four longer (2.88 Å) Dy–Ni bond lengths. All Dy–Sn bond lengths are 3.27 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Dy, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.48 Å. Both Ni–Sn bond lengths are 2.90 Å. Sn is bonded to eight equivalent Dy and four equivalent Ni atoms to form a mixture of face and corner-sharing SnDy8Ni4 cuboctahedra.