cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675522
title: Materials Data on ErSiRh2 by Materials Project

description: ErRh2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to one Er and nine equivalent Rh atoms. The Er–Er bond length is 3.19 Å. There are three shorter (2.98 Å) and six longer (3.10 Å) Er–Rh bond lengths. In the second Er site, Er is bonded in a 9-coordinate geometry to one Er and nine equivalent Rh atoms. The Er–Er bond length is 3.19 Å. There are three shorter (2.98 Å) and six longer (3.10 Å) Er–Rh bond lengths. In the third Er site, Er is bonded in a 6-coordinate geometry to two Er, twelve equivalent Rh, and six Si atoms. All Er–Rh bond lengths are 3.31 Å. All Er–Si bond lengths are 3.21 Å. Rh is bonded in a 12-coordinate geometry to five Er, four equivalent Rh, and three Si atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Rh–Rh bond lengths. There are two shorter (2.41 Å) and one longer (2.53 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Rh atoms. In the third Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms.
DOI: 10.17188/1675523
title: Materials Data on LiMn2F7 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: 10.17188/1675524
title: Materials Data on KBr3 by Materials Project

description: KBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two KBr3 sheets oriented in the (0, 0, 1) direction. K is bonded in a hexagonal planar geometry to six equivalent Br atoms. All K–Br bond lengths are 3.23 Å. Br is bonded in a linear geometry to two equivalent K atoms.
DOI: 10.17188/1675525
title: Materials Data on ZrTi(PbO3)2 by Materials Project

description: ZrTi(PbO3)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are three shorter (2.04 Å) and three longer (2.24 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are three shorter (1.90 Å) and three longer (2.11 Å) Ti–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.51 Å) and six longer (2.94 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.47 Å) and six longer (2.96 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.
DOI: 10.17188/1675526
title: Materials Data on Li5Mn3O8 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: 10.17188/1675528
title: Materials Data on Ba3TiMoO8 by Materials Project

description: Ba3TiMoO8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.65 Å) and three longer (3.02 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.07 Å. Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.84 Å) Ti–O bond length. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.78 Å) and three longer (1.80 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ba2+ and one Mo6+ atom.
DOI: 10.17188/1675529
title: Materials Data on Li2V5O10 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: 10.17188/1675530
title: Materials Data on TlCrP2O7 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: 10.17188/1675532
title: Materials Data on LaCeOs4 by Materials Project

description: CeLaOs4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce3+ is bonded in a 12-coordinate geometry to twelve equivalent Os+1.50- atoms. All Ce–Os bond lengths are 3.19 Å. La3+ is bonded in a 12-coordinate geometry to twelve equivalent Os+1.50- atoms. All La–Os bond lengths are 3.19 Å. Os+1.50- is bonded to three equivalent Ce3+, three equivalent La3+, and six equivalent Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsLa3Ce3Os6 cuboctahedra. There are three shorter (2.71 Å) and three longer (2.72 Å) Os–Os bond lengths.
DOI: 10.17188/1675533
title: Materials Data on Lu2CoGe2 by Materials Project

description: Lu2CoGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Co and six Ge atoms. Both Lu–Co bond lengths are 3.10 Å. There are a spread of Lu–Ge bond distances ranging from 2.85–3.02 Å. In the second Lu site, Lu is bonded in a 2-coordinate geometry to four equivalent Co and seven Ge atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.03 Å. There are a spread of Lu–Ge bond distances ranging from 2.87–3.17 Å. Co is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.37–2.54 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu, one Co, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Lu, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.74 Å.
DOI: 10.17188/1675534
title: Materials Data on CsSnF3 by Materials Project

description: CsSnF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.54 Å. Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.12 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Sn2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Sn2+ atom.
DOI: 10.17188/1675535
title: Materials Data on La2MnNiO6 by Materials Project

description: La2NiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent NiO6 octahedra. All La–O bond lengths are 2.75 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.90 Å. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+, one Mn2+, and one Ni4+ atom.
DOI: 10.17188/1675536
title: Materials Data on Sr2MgMoO6 by Materials Project

description: Sr2MgMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent MoO6 octahedra. All Sr–O bond lengths are 2.83 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.06 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mg2+, and one Mo6+ atom.
DOI: 10.17188/1675537
title: Materials Data on Li5FeNi3O8 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: 10.17188/1675538
title: Materials Data on Li7Fe7P6(O8F)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: 10.17188/1675539
title: Materials Data on FeO 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: 10.17188/1675540
title: Materials Data on ErVO2 by Materials Project

description: ErVO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er is bonded to six equivalent O atoms to form edge-sharing ErO6 octahedra. There are four shorter (2.31 Å) and two longer (2.32 Å) Er–O bond lengths. V is bonded in a square co-planar geometry to four equivalent O atoms. All V–O bond lengths are 2.20 Å. O is bonded to three equivalent Er and two equivalent V atoms to form a mixture of distorted corner and edge-sharing OEr3V2 trigonal bipyramids.
DOI: 10.17188/1675542
title: Materials Data on Ti2GaTc by Materials Project

description: Ti2TcGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Ga atoms. All Ti–Tc bond lengths are 2.71 Å. All Ti–Ga bond lengths are 2.71 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1675543
title: Materials Data on Nb6AlSn by Materials Project

description: Nb6AlSn crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sn atoms. There are a spread of Nb–Nb bond distances ranging from 2.54–3.23 Å. Both Nb–Al bond lengths are 2.93 Å. Both Nb–Sn bond lengths are 2.97 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sn atoms. Both Nb–Nb bond lengths are 3.23 Å. Both Nb–Al bond lengths are 2.93 Å. Both Nb–Sn bond lengths are 2.97 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sn atoms. Both Nb–Al bond lengths are 2.93 Å. Both Nb–Sn bond lengths are 2.97 Å. Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra and faces with eight equivalent SnNb12 cuboctahedra. Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra and faces with eight equivalent AlNb12 cuboctahedra.
DOI: 10.17188/1675544
title: Materials Data on TiMn2O6 by Materials Project

description: TiMn2O6 is trigonal omega-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two TiMn2O6 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with six equivalent MnO6 octahedra. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent TiO6 octahedra and edges with three equivalent MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1675545
title: Materials Data on Y4Zn5Ge6 by Materials Project

description: Y4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.17 Å) and two longer (3.26 Å) Y–Zn bond lengths. There are a spread of Y–Ge bond distances ranging from 3.04–3.18 Å. In the second Y site, Y is bonded to six Ge atoms to form distorted YGe6 octahedra that share a cornercorner with one YGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four YGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Y–Ge bond distances ranging from 2.89–2.97 Å. In the third Y site, Y is bonded to six Ge atoms to form distorted YGe6 octahedra that share a cornercorner with one YGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four YGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Y–Ge bond distances ranging from 2.95–3.03 Å. In the fourth Y site, Y is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are a spread of Y–Zn bond distances ranging from 3.05–3.12 Å. There are a spread of Y–Ge bond distances ranging from 3.02–3.13 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.75 Å. In the second Zn site, Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with two YGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four YGe6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Zn–Ge bond distances ranging from 2.55–2.67 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.75 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to two Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.53–2.64 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.63 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Y and four Zn atoms to form distorted edge-sharing GeY3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Y, one Zn, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded to three Y and four Zn atoms to form distorted edge-sharing GeY3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Y and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Y and four Zn atoms.
DOI: 10.17188/1675546
title: Materials Data on Rb5ErHf(MoO4)6 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: 10.17188/1675547
title: Materials Data on Cs2LiLaCl6 by Materials Project

description: Cs2LiLaCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent LaCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.65 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.78 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one La3+ atom.
DOI: 10.17188/1675548
title: Materials Data on LiMgIn2 by Materials Project

description: LiMgIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Li–In bond lengths are 3.04 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Mg–In bond lengths are 3.04 Å. In is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1675549
title: Materials Data on Yb3SnH2 by Materials Project

description: Yb3SnH2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to two equivalent Sn and four equivalent H atoms. Both Yb–Sn bond lengths are 3.45 Å. All Yb–H bond lengths are 2.24 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to four equivalent Sn and two equivalent H atoms. There are a spread of Yb–Sn bond distances ranging from 3.30–3.85 Å. Both Yb–H bond lengths are 2.22 Å. Sn is bonded in a 10-coordinate geometry to ten Yb atoms. H is bonded to four Yb atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra.
DOI: 10.17188/1675552
title: Materials Data on LaUTe6 by Materials Project

description: ULaTe6 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two ULaTe6 sheets oriented in the (0, 1, 0) direction. U3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.20–3.25 Å. La3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of La–Te bond distances ranging from 3.29–3.40 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.13 Å. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.13 Å. In the third Te1- site, Te1- is bonded in a 5-coordinate geometry to one U3+ and four equivalent La3+ atoms. In the fourth Te1- site, Te1- is bonded in a 5-coordinate geometry to four equivalent U3+ and one La3+ atom. In the fifth Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te1- atoms. In the sixth Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms.