cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678636
title: Materials Data on Sm8Ga21Ru11 by Materials Project

description: Sm8Ru11Ga21 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to three Ru and ten Ga atoms. There are two shorter (3.22 Å) and one longer (3.43 Å) Sm–Ru bond lengths. There are a spread of Sm–Ga bond distances ranging from 2.96–3.43 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to four Ru and nine Ga atoms. There are a spread of Sm–Ru bond distances ranging from 3.21–3.44 Å. There are a spread of Sm–Ga bond distances ranging from 2.99–3.39 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Sm, two equivalent Ru, and six Ga atoms. Both Ru–Ru bond lengths are 2.83 Å. There are four shorter (2.57 Å) and two longer (2.91 Å) Ru–Ga bond lengths. In the second Ru site, Ru is bonded in a 6-coordinate geometry to two equivalent Sm and six Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.60 Å. In the third Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Sm, two equivalent Ru, and six Ga atoms. There are four shorter (2.57 Å) and two longer (2.90 Å) Ru–Ga bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Sm and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.57–2.90 Å. In the fifth Ru site, Ru is bonded in a 6-coordinate geometry to two equivalent Sm and six Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.53–2.60 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Sm, two equivalent Ru, and six Ga atoms to form distorted corner-sharing GaSm4Ga6Ru2 cuboctahedra. There are four shorter (2.62 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four Sm, four Ru, and one Ga atom. The Ga–Ga bond length is 2.77 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four Sm, four Ru, and one Ga atom. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to four Sm, two equivalent Ru, and five Ga atoms. There are two shorter (2.81 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to four Sm, three Ru, and four Ga atoms. There are two shorter (2.75 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to four Sm, three Ru, and four Ga atoms. Both Ga–Ga bond lengths are 2.75 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to four Sm, three Ru, and four Ga atoms. Both Ga–Ga bond lengths are 2.72 Å. In the eighth Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Sm, three Ru, and three Ga atoms. In the ninth Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Sm, four Ru, and two Ga atoms.
DOI: 10.17188/1678637
title: Materials Data on Ta2H by Materials Project

description: Ta2H is Calaverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta2H sheet oriented in the (0, 0, 1) direction. Ta is bonded in a 3-coordinate geometry to three equivalent H atoms. There are one shorter (1.93 Å) and two longer (2.30 Å) Ta–H bond lengths. H is bonded to six equivalent Ta atoms to form edge-sharing HTa6 octahedra.
DOI: 10.17188/1678638
title: Materials Data on Eu5As4 by Materials Project

description: Eu5As4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Eu+2.40+ sites. In the first Eu+2.40+ site, Eu+2.40+ is bonded to six As3- atoms to form a mixture of distorted edge, face, and corner-sharing EuAs6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Eu–As bond distances ranging from 3.09–3.23 Å. In the second Eu+2.40+ site, Eu+2.40+ is bonded to six As3- atoms to form a mixture of face and corner-sharing EuAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Eu–As bond distances ranging from 3.08–3.18 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to seven Eu+2.40+ atoms to form a mixture of distorted edge and corner-sharing AsEu7 pentagonal bipyramids. In the second As3- site, As3- is bonded in a 9-coordinate geometry to eight Eu+2.40+ and one As3- atom. The As–As bond length is 2.83 Å.
DOI: 10.17188/1678639
title: Materials Data on BaS5O8 by Materials Project

description: BaS2O8(S)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of twelve hydrogen sulfide molecules and two BaS2O8 sheets oriented in the (0, 0, 1) direction. In each BaS2O8 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.95 Å. S+2.80+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom.
DOI: 10.17188/1678640
title: Materials Data on MgCr2(NO7)2 by Materials Project

description: MgO6(CrO4)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four cq4 molecules, and two magnesium;dihydroxide;tetrahydrate molecules.
DOI: 10.17188/1678641
title: Materials Data on Ca4Al by Materials Project

description: Ca4Al is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ca4Al clusters. Ca is bonded in a single-bond geometry to one Al atom. The Ca–Al bond length is 2.92 Å. Al is bonded in a tetrahedral geometry to four equivalent Ca atoms.
DOI: 10.17188/1678642
title: Materials Data on Sc2InOs by Materials Project

description: Sc2OsIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2OsIn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Os and one In atom. The Sc–Os bond length is 2.24 Å. The Sc–In bond length is 3.01 Å. Os is bonded in a linear geometry to two equivalent Sc atoms. In is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1678643
title: Materials Data on V4Cu9(ClO9)2 by Materials Project

description: V4Cu9(O9Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuClO4 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuClO4 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.62 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted CuClO4 trigonal bipyramids that share corners with four VO4 tetrahedra and an edgeedge with one CuClO4 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.06 Å. The Cu–Cl bond length is 2.54 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.90–1.99 Å. The Cu–Cl bond length is 3.03 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.94 Å. Both Cu–Cl bond lengths are 2.92 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.96 Å. In the sixth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.06 Å) Cu–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded to four Cu2+ atoms to form distorted corner-sharing OCu4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. Cl1- is bonded in a 1-coordinate geometry to four Cu2+ atoms.
DOI: 10.17188/1678644
title: Materials Data on Rb2InHgI6 by Materials Project

description: Rb2HgInI6 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 I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent InI6 octahedra. All Rb–I bond lengths are 4.30 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.09 Å. In2+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.99 Å. I1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Hg2+, and one In2+ atom.
DOI: 10.17188/1678645
title: Materials Data on USnPd2 by Materials Project

description: UPd2Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to eight Pd and five equivalent Sn atoms. There are a spread of U–Pd bond distances ranging from 2.86–3.33 Å. There are a spread of U–Sn bond distances ranging from 3.17–3.35 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to four equivalent U, five Pd, and two equivalent Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.78–3.18 Å. There are one shorter (2.67 Å) and one longer (2.84 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a 11-coordinate geometry to four equivalent U, three equivalent Pd, and four equivalent Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.71–3.12 Å. Sn is bonded in a 11-coordinate geometry to five equivalent U and six Pd atoms.
DOI: 10.17188/1678646
title: Materials Data on BaReH7 by Materials Project

description: BaReH7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Ba–H bond distances ranging from 2.61–2.75 Å. Re3+ is bonded in a 7-coordinate geometry to seven H+0.71- atoms. There are a spread of Re–H bond distances ranging from 1.70–1.73 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded in a single-bond geometry to one Re3+ atom. In the second H+0.71- site, H+0.71- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.71- site, H+0.71- is bonded in a distorted single-bond geometry to one Re3+ atom. In the fourth H+0.71- site, H+0.71- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Re3+ atom.
DOI: 10.17188/1678647
title: Materials Data on Li3FeO4 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: 10.17188/1678648
title: Materials Data on AlO3 by Materials Project

description: AlO3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two AlO3 sheets oriented in the (0, 0, 1) direction. Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There is four shorter (1.88 Å) and two longer (1.89 Å) Al–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Al atoms.
DOI: 10.17188/1678650
title: Materials Data on Nd12InNi6 by Materials Project

description: Nd12Ni6In crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd is bonded in a 3-coordinate geometry to four equivalent Ni and one In atom. There are a spread of Nd–Ni bond distances ranging from 2.75–3.68 Å. The Nd–In bond length is 3.60 Å. Ni is bonded in a 2-coordinate geometry to eight equivalent Nd and one Ni atom. The Ni–Ni bond length is 2.45 Å. In is bonded in a cuboctahedral geometry to twelve equivalent Nd atoms.
DOI: 10.17188/1678651
title: Materials Data on Na4Au by Materials Project

description: Na4Au is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Na4Au clusters. Na is bonded in a single-bond geometry to one Au atom. The Na–Au bond length is 2.80 Å. Au is bonded in a tetrahedral geometry to four equivalent Na atoms.
DOI: 10.17188/1678652
title: Materials Data on Nb12IrAu3 by Materials Project

description: Nb12IrAu3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent Ir, and two equivalent Au atoms. There are one shorter (2.56 Å) and one longer (2.64 Å) Nb–Nb bond lengths. Both Nb–Ir bond lengths are 2.91 Å. Both Nb–Au bond lengths are 2.94 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Au atoms. The Nb–Nb bond length is 2.64 Å. All Nb–Au bond lengths are 2.93 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Au atoms. There are one shorter (2.60 Å) and one longer (2.62 Å) Nb–Nb bond lengths. There are two shorter (2.93 Å) and two longer (2.94 Å) Nb–Au bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ir, and two equivalent Au atoms. There are one shorter (2.56 Å) and one longer (2.66 Å) Nb–Nb bond lengths. Both Nb–Ir bond lengths are 2.92 Å. Both Nb–Au bond lengths are 2.93 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, one Ir, and three Au atoms. There are one shorter (2.58 Å) and one longer (2.66 Å) Nb–Nb bond lengths. The Nb–Ir bond length is 2.90 Å. There are two shorter (2.93 Å) and one longer (2.95 Å) Nb–Au bond lengths. Ir is bonded to twelve Nb atoms to form IrNb12 cuboctahedra that share edges with two equivalent AuNb12 cuboctahedra, edges with four equivalent IrNb12 cuboctahedra, and faces with eight equivalent AuNb12 cuboctahedra. There are two inequivalent Au sites. In the first Au site, Au is bonded to twelve Nb atoms to form AuNb12 cuboctahedra that share edges with six equivalent AuNb12 cuboctahedra, faces with four equivalent IrNb12 cuboctahedra, and faces with four equivalent AuNb12 cuboctahedra. In the second Au site, Au is bonded to twelve Nb atoms to form AuNb12 cuboctahedra that share edges with two equivalent IrNb12 cuboctahedra, edges with four equivalent AuNb12 cuboctahedra, and faces with eight equivalent AuNb12 cuboctahedra.
DOI: 10.17188/1678653
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and nine Si atoms. There are one shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.91–3.33 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.16 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to three equivalent Mg and four Si atoms to form a mixture of distorted edge and corner-sharing SiMg3Si4 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.36–2.48 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four equivalent Mg and four Si atoms. The Si–Si bond length is 2.41 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.45 Å.
DOI: 10.17188/1678654
title: Materials Data on GdZn2 by Materials Project

description: GdZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Gd–Zn bond distances ranging from 3.10–3.27 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Zn atoms. There are three shorter (2.61 Å) and one longer (2.97 Å) Zn–Zn bond lengths.
DOI: 10.17188/1678656
title: Materials Data on Eu6Mo10O39 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: 10.17188/1678657
title: Materials Data on Nd4CdNi by Materials Project

description: Nd4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Nd–Ni bond lengths are 2.86 Å. All Nd–Cd bond lengths are 3.55 Å. In the second Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Nd–Ni bond lengths are 2.86 Å. Both Nd–Cd bond lengths are 3.56 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Nd–Ni bond lengths are 3.57 Å. Both Nd–Cd bond lengths are 3.36 Å. Ni is bonded in a 6-coordinate geometry to nine Nd atoms. Cd is bonded to nine Nd and three equivalent Cd atoms to form a mixture of corner and face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å.
DOI: 10.17188/1678659
title: Materials Data on HgH16(Br3N2)2 by Materials Project

description: (NH4)4HgBr6 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of eight ammonium molecules and two HgBr6 clusters. In each HgBr6 cluster, Hg2+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are two shorter (2.55 Å) and four longer (3.24 Å) Hg–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Hg2+ atom.
DOI: 10.17188/1678660
title: Materials Data on Sc2TiB2Ir5 by Materials Project

description: Sc2TiIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.81–2.98 Å. There are one shorter (2.69 Å) and two longer (2.83 Å) Sc–B bond lengths. Ti is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ti–Ir bond lengths are 2.66 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Ti, and two equivalent B atoms. Both Ir–B bond lengths are 2.23 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.26 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.
DOI: 10.17188/1678661
title: Materials Data on Li13Mn17O40 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: 10.17188/1678662
title: Materials Data on CaSn6S13 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: 10.17188/1678663
title: Materials Data on NaSrPb2 by Materials Project

description: NaSrPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaSrPb2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Pb atoms. Both Na–Pb bond lengths are 3.15 Å. Sr is bonded in a linear geometry to two equivalent Pb atoms. Both Sr–Pb bond lengths are 3.22 Å. Pb is bonded in a linear geometry to one Na and one Sr atom.
DOI: 10.17188/1678664
title: Materials Data on Mn(RhO2)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: 10.17188/1678665
title: Materials Data on Sm2CdCu2 by Materials Project

description: Sm2Cu2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are two shorter (2.92 Å) and four longer (2.99 Å) Sm–Cu bond lengths. All Sm–Cd bond lengths are 3.40 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Sm, one Cu, and two equivalent Cd atoms. The Cu–Cu bond length is 2.55 Å. Both Cu–Cd bond lengths are 3.11 Å. Cd is bonded to eight equivalent Sm and four equivalent Cu atoms to form a mixture of corner and face-sharing CdSm8Cu4 cuboctahedra.