cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751650
title: Materials Data on Mn2SnS4 by Materials Project

description: Mn2SnS4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with two equivalent SnS6 octahedra, and edges with six MnS6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are two shorter (2.46 Å) and four longer (2.54 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share edges with four equivalent SnS6 octahedra and edges with six MnS6 octahedra. There are four shorter (2.45 Å) and two longer (2.46 Å) Mn–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with two equivalent SnS6 octahedra, and edges with six MnS6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are two shorter (2.79 Å) and four longer (2.80 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to three Mn2+ and two equivalent Sn4+ atoms to form a mixture of edge and corner-sharing SMn3Sn2 square pyramids.
DOI: 10.17188/1751651
title: Materials Data on Lu(SiPt)2 by Materials Project

description: LuPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Si atoms. All Lu–Pt bond lengths are 3.21 Å. All Lu–Si bond lengths are 3.31 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Lu, one Pt, and four equivalent Si atoms. The Pt–Pt bond length is 2.68 Å. All Pt–Si bond lengths are 2.41 Å. Si is bonded to four equivalent Lu and four equivalent Pt atoms to form a mixture of distorted face, edge, and corner-sharing SiLu4Pt4 tetrahedra.
DOI: 10.17188/1751652
title: Materials Data on TiSi7H48(C8O)2 by Materials Project

description: TiSi2H6(CO)2(Si(CH3)3)4Si(CH3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two carbanide;hydroxysilicon;titanium(2+) molecules, two dimethylsilane molecules, and eight trimethylsilyl radical molecules.
DOI: 10.17188/1751653
title: Materials Data on Li2GeSb2Te5 by Materials Project

description: Li2GeSb2Te5 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are three shorter (2.78 Å) and three longer (3.54 Å) Li–Te bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are three shorter (2.71 Å) and three longer (3.43 Å) Li–Te bond lengths. Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.88 Å) and three longer (3.22 Å) Ge–Te bond lengths. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.04 Å) and three longer (3.21 Å) Sb–Te bond lengths. In the second Sb2+ site, Sb2+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are three shorter (3.04 Å) and three longer (3.17 Å) Sb–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb2+ atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the second Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Sb2+ atoms to form TeLi3Sb3 octahedra that share corners with six TeSb6 octahedra and edges with twelve TeLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. In the third Te2- site, Te2- is bonded to six Sb2+ atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fourth Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Ge4+ atoms to form TeLi3Ge3 octahedra that share corners with six TeLi6 octahedra and edges with twelve TeLi3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. In the fifth Te2- site, Te2- is bonded to six Li1+ atoms to form a mixture of distorted edge and corner-sharing TeLi6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°.
DOI: 10.17188/1751654
title: Materials Data on Ca4AlZn43 by Materials Project

description: Ca4Zn43Al crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Zn and two equivalent Al atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. Both Ca–Al bond lengths are 3.43 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.94 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.01 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.00 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca, nine Zn, and one Al atom. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. The Zn–Al bond length is 2.88 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.00 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca, nine Zn, and one Al atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.00 Å. The Zn–Al bond length is 2.89 Å. In the ninth Zn site, Zn is bonded in a distorted q6 geometry to nine Zn and one Al atom. The Zn–Zn bond length is 2.79 Å. The Zn–Al bond length is 2.82 Å. In the tenth Zn site, Zn is bonded in a distorted q6 geometry to ten Zn atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ca and twelve Zn atoms. In the twelfth Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ca and twelve Zn atoms. Al is bonded in a 12-coordinate geometry to two equivalent Ca and twelve Zn atoms.
DOI: 10.17188/1751655
title: Materials Data on BaMn2FeSi2O9 by Materials Project

description: BaMn2FeSi2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.26 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (1.92 Å) and four longer (2.20 Å) Mn–O bond lengths. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and edges with six MnO6 octahedra. There are two shorter (2.14 Å) and four longer (2.29 Å) Mn–O bond lengths. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three MnO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–64°. There is one shorter (1.89 Å) and four longer (2.00 Å) Fe–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded to three Mn+2.50+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OMn3Fe tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom.
DOI: 10.17188/1751656
title: Materials Data on Li4Ti4Mn4NiO18 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: 10.17188/1751658
title: Materials Data on Nd3(GaNi3)2 by Materials Project

description: Nd3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.83 Å) and four longer (3.09 Å) Nd–Ni bond lengths. All Nd–Ga bond lengths are 3.22 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Nd, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.62 Å) and two longer (2.95 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.53 Å. Ga is bonded to six equivalent Nd and six equivalent Ni atoms to form a mixture of face and corner-sharing GaNd6Ni6 cuboctahedra.
DOI: 10.17188/1751659
title: Materials Data on TaCo2N3 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: 10.17188/1751660
title: Materials Data on Ba3MgTaNbO9 by Materials Project

description: Ba3MgTaNbO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, faces with three equivalent TaO6 octahedra, and faces with three equivalent NbO6 octahedra. There are six shorter (2.91 Å) and six longer (2.93 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent TaO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with three equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–2.95 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with three equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–2.95 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are three shorter (2.14 Å) and three longer (2.15 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.95 Å) and three longer (2.10 Å) Ta–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (1.96 Å) and three longer (2.13 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ta5+, and one Nb5+ atom.
DOI: 10.17188/1751661
title: Materials Data on Ca3(GaP2)2 by Materials Project

description: Ca3Ga2P4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form distorted CaP6 octahedra that share corners with seven CaP6 octahedra, corners with six equivalent GaP4 tetrahedra, edges with six equivalent CaP6 octahedra, edges with three equivalent GaP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Ca–P bond distances ranging from 2.86–3.31 Å. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with ten equivalent CaP6 octahedra, corners with four equivalent GaP4 tetrahedra, edges with two equivalent CaP6 octahedra, edges with four equivalent GaP4 tetrahedra, and faces with two equivalent CaP6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Ca–P bond distances ranging from 2.83–3.04 Å. Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with eight CaP6 octahedra, corners with two equivalent GaP4 tetrahedra, edges with five CaP6 octahedra, and an edgeedge with one GaP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–82°. There are a spread of Ga–P bond distances ranging from 2.38–2.45 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to five Ca2+ and two equivalent Ga3+ atoms to form distorted PCa5Ga2 pentagonal bipyramids that share corners with two equivalent PCa5Ga2 pentagonal bipyramids, corners with four equivalent PCa4Ga2 pentagonal pyramids, edges with five equivalent PCa5Ga2 pentagonal bipyramids, edges with six equivalent PCa4Ga2 pentagonal pyramids, and a faceface with one PCa5Ga2 pentagonal bipyramid. In the second P3- site, P3- is bonded to four Ca2+ and two equivalent Ga3+ atoms to form distorted PCa4Ga2 pentagonal pyramids that share corners with four equivalent PCa5Ga2 pentagonal bipyramids, corners with two equivalent PCa4Ga2 pentagonal pyramids, edges with six equivalent PCa5Ga2 pentagonal bipyramids, and edges with four equivalent PCa4Ga2 pentagonal pyramids.
DOI: 10.17188/1751662
title: Materials Data on BaS4O by Materials Project

description: BaS4O crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two BaS4O ribbons oriented in the (0, 1, 0) direction. Ba2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both Ba–O bond lengths are 2.57 Å. There are four inequivalent S sites. In the first S site, S is bonded in a distorted water-like geometry to one S and one O2- atom. The S–S bond length is 2.03 Å. The S–O bond length is 2.56 Å. In the second S site, S is bonded in a distorted water-like geometry to one S and one O2- atom. The S–S bond length is 2.03 Å. The S–O bond length is 2.55 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.12 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent S atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent S atoms.
DOI: 10.17188/1751663
title: Materials Data on Fe3Se3O10 by Materials Project

description: Fe3Se3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Fe–O bond distances ranging from 1.66–2.15 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.40 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 2.15–2.20 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.81 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe+2.67+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.67+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Fe+2.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.67+ and one Se4+ atom.
DOI: 10.17188/1751664
title: Materials Data on Rb2NaAlF6 by Materials Project

description: Rb2NaAlF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent AlF6 octahedra. All Rb–F bond lengths are 3.00 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.38 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.85 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Al3+ atom.
DOI: 10.17188/1751666
title: Materials Data on RbLiVPO5 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: 10.17188/1751667
title: Materials Data on Pr2Mg by Materials Project

description: MgPr2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two MgPr2 sheets oriented in the (0, 1, 0) direction. Mg is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. There are four shorter (3.37 Å) and four longer (3.38 Å) Mg–Pr bond lengths. Pr is bonded in a 8-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1751668
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: 10.17188/1751669
title: Materials Data on MgAl by Materials Project

description: MgAl is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing MgMg4Al8 cuboctahedra. There are two shorter (3.02 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.94–3.09 Å. Al is bonded in a 12-coordinate geometry to eight equivalent Mg and two equivalent Al atoms. Both Al–Al bond lengths are 2.92 Å.