cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653650
title: Materials Data on NaBrO3 by Materials Project

description: NaBrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one Na2O6Br framework. In the Na2O6Br framework, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.85 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.73 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one O2- atom. The O–O bond length is 1.33 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.56 Å) O–O bond length. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one O2- atom. The O–O bond length is 1.34 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two O2- atoms. The O–O bond length is 1.45 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.80 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two O2- atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two O2- atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one O2- atom. There are two inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the second Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1653651
title: Materials Data on Li9Fe3(WO4)7 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: 10.17188/1653652
title: Materials Data on Nd3Sm(GaO3)4 by Materials Project

description: SmNd3(GaO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.74 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.74 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.76 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ga–O bond distances ranging from 2.01–2.03 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of Ga–O bond distances ranging from 2.00–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+, one Nd3+, and two equivalent Ga3+ atoms to form distorted corner-sharing ONdSmGa2 tetrahedra. In the second O2- site, O2- is bonded to one Sm3+, one Nd3+, and two equivalent Ga3+ atoms to form distorted corner-sharing ONdSmGa2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two Nd3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two Nd3+, and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two Nd3+, and two Ga3+ atoms.
DOI: 10.17188/1653653
title: Materials Data on EuHg3 by Materials Project

description: EuHg3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded to twelve Hg atoms to form a mixture of face and corner-sharing EuHg12 cuboctahedra. There are six shorter (3.35 Å) and six longer (3.44 Å) Eu–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted see-saw-like geometry to four equivalent Eu atoms. In the second Hg site, Hg is bonded in a distorted see-saw-like geometry to four equivalent Eu atoms.
DOI: 10.17188/1653654
title: Materials Data on Li2MgNi3O8 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: 10.17188/1653656
title: Materials Data on Ti3FeO7 by Materials Project

description: Ti3FeO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.22 Å. In the second Ti4+ site, Ti4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ti–O bond distances ranging from 2.02–2.28 Å. Fe2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Fe2+ atom. In the second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 tetrahedra that share corners with seven equivalent OTi4 tetrahedra, corners with four equivalent OTi4Fe trigonal bipyramids, and edges with three equivalent OTi4Fe trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ti4+ and two equivalent Fe2+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ and one Fe2+ atom to form distorted OTi4Fe trigonal bipyramids that share corners with four equivalent OTi4 tetrahedra, corners with two equivalent OTi4Fe trigonal bipyramids, edges with three equivalent OTi4 tetrahedra, edges with two equivalent OTi4Fe trigonal bipyramids, and a faceface with one OTi4Fe trigonal bipyramid.
DOI: 10.17188/1653657
title: Materials Data on Li5Fe7O3F13 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: 10.17188/1653658
title: Materials Data on SrLa3Mn2Cr2O12 by Materials Project

description: SrLa3Cr2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.18 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.76 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.78 Å. Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, one Cr+4.50+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Cr+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Cr+4.50+ atoms.
DOI: 10.17188/1653659
title: Materials Data on GaSb3Pb4O13 by Materials Project

description: GaPb4Sb3O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are three shorter (2.04 Å) and three longer (2.06 Å) Ga–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.67 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent GaO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.34–2.67 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+, two equivalent Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+, two equivalent Pb2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1653660
title: Materials Data on Li4MnCo3O8 by Materials Project

description: Li4MnCo3O8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (1.98 Å) and two longer (2.14 Å) Mn–O bond lengths. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 2.00–2.08 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is four shorter (1.95 Å) and two longer (1.98 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three equivalent Co+3.33+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+ and three equivalent Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co+3.33+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1653661
title: Materials Data on PrRe2SiC by Materials Project

description: PrRe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to three equivalent Si and four equivalent C atoms. There are one shorter (3.04 Å) and two longer (3.17 Å) Pr–Si bond lengths. All Pr–C bond lengths are 2.78 Å. Re is bonded in a single-bond geometry to three equivalent Si and one C atom. There are one shorter (2.51 Å) and two longer (2.54 Å) Re–Si bond lengths. The Re–C bond length is 1.97 Å. Si is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Re atoms. C is bonded to four equivalent Pr and two equivalent Re atoms to form a mixture of edge and corner-sharing CPr4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°.
DOI: 10.17188/1653662
title: Materials Data on Li4Fe5SbO12 by Materials Project

description: Li4Fe5SbO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.05 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with three equivalent FeO6 octahedra and edges with three equivalent SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are two shorter (2.00 Å) and four longer (2.10 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six equivalent FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Sb5+ atom to form distorted OLiFe2Sb trigonal pyramids that share corners with three OLi2Fe3 square pyramids, corners with five equivalent OLiFe2Sb trigonal pyramids, and edges with two equivalent OLiFe2Sb trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Fe3+ atoms to form OLi2Fe3 square pyramids that share corners with five OLi2Fe3 square pyramids, corners with two equivalent OLiFe2Sb trigonal pyramids, and edges with seven OLi2Fe3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Fe3+ atoms to form OLi2Fe3 square pyramids that share corners with five OLi2Fe3 square pyramids, corners with two equivalent OLiFe2Sb trigonal pyramids, and edges with seven OLi2Fe3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one Sb5+ atom.
DOI: 10.17188/1653663
title: Materials Data on MgZn2Ir by Materials Project

description: MgIrZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgIrZn2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.73 Å. Ir is bonded in a linear geometry to two equivalent Zn atoms. Both Ir–Zn bond lengths are 2.45 Å. Zn is bonded in a linear geometry to one Mg and one Ir atom.
DOI: 10.17188/1653664
title: Materials Data on Mg15Ni by Materials Project

description: Mg15Ni crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with six equivalent MgMg12 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are six shorter (3.16 Å) and six longer (3.17 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent NiMg12 cuboctahedra, edges with eight MgMg10Ni2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.20 Å. Both Mg–Ni bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent NiMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with ten MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.22 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ni atom. Both Mg–Mg bond lengths are 3.16 Å. The Mg–Ni bond length is 2.97 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Ni2 cuboctahedra, faces with three equivalent NiMg12 cuboctahedra, and faces with eleven MgMg12 cuboctahedra. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with six equivalent NiMg12 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent MgMg10Ni2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra.
DOI: 10.17188/1653665
title: Materials Data on ErAsS by Materials Project

description: ErAsS is Matlockite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Er–As bond distances ranging from 3.10–3.15 Å. There are four shorter (2.79 Å) and one longer (2.83 Å) Er–S bond lengths. As1- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent As1- atoms. There are two shorter (2.55 Å) and two longer (2.85 Å) As–As bond lengths. S2- is bonded to five equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SEr5 trigonal bipyramids.
DOI: 10.17188/1653666
title: Materials Data on K3Ca2Mg10Si16(HO12)4 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: 10.17188/1653667
title: Materials Data on Li2MnV3O8 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: 10.17188/1653669
title: Materials Data on Fe2(PO4)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: 10.17188/1653670
title: Materials Data on DySi3Ir by Materials Project

description: DyIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.34 Å) and one longer (3.38 Å) Dy–Ir bond lengths. There are a spread of Dy–Si bond distances ranging from 3.06–3.39 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Dy and five Si atoms. There are one shorter (2.34 Å) and four longer (2.37 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Dy, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Dy, two equivalent Ir, and two equivalent Si atoms.