cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662547
title: Materials Data on Ag3SNO4 by Materials Project

description: Ag3NSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Ag+1.67+ sites. In the first Ag+1.67+ site, Ag+1.67+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.23 Å. In the second Ag+1.67+ site, Ag+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.18 Å. In the third Ag+1.67+ site, Ag+1.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.36 Å) and one longer (2.78 Å) Ag–O bond lengths. In the fourth Ag+1.67+ site, Ag+1.67+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.24 Å) and one longer (2.26 Å) Ag–O bond lengths. In the fifth Ag+1.67+ site, Ag+1.67+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. Both Ag–O bond lengths are 2.24 Å. In the sixth Ag+1.67+ site, Ag+1.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–3.04 Å. In the seventh Ag+1.67+ site, Ag+1.67+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with four SNO3 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.31–2.53 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.67 Å. In the second N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.68 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent AgO5 trigonal bipyramids. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent AgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ag+1.67+ atoms to form distorted corner-sharing OAg5 trigonal bipyramids. In the second O2- site, O2- is bonded to five Ag+1.67+ atoms to form corner-sharing OAg5 trigonal bipyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ag+1.67+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.67+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag+1.67+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag+1.67+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag+1.67+ and one S2- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.67+ and one S2- atom.
DOI: 10.17188/1662548
title: Materials Data on Nb4Fe4Si7 by Materials Project

description: Nb4Fe4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to seven Si+2.86- atoms to form NbSi7 pentagonal bipyramids that share corners with eight equivalent FeSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent NbSi7 pentagonal bipyramids, faces with four equivalent FeSi6 octahedra, and faces with six NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Nb–Si bond distances ranging from 2.67–2.83 Å. In the second Nb2+ site, Nb2+ is bonded to seven Si+2.86- atoms to form NbSi7 pentagonal bipyramids that share corners with eight equivalent FeSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, an edgeedge with one NbSi7 pentagonal bipyramid, faces with four equivalent FeSi6 octahedra, and faces with six NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Nb–Si bond distances ranging from 2.65–2.83 Å. Fe3+ is bonded to six Si+2.86- atoms to form distorted FeSi6 octahedra that share corners with six equivalent FeSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent FeSi6 octahedra, faces with two equivalent FeSi6 octahedra, and faces with four NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–37°. There are two shorter (2.31 Å) and four longer (2.36 Å) Fe–Si bond lengths. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Nb2+, four equivalent Fe3+, and one Si+2.86- atom. The Si–Si bond length is 2.38 Å. In the second Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Nb2+ and two equivalent Si+2.86- atoms. Both Si–Si bond lengths are 2.50 Å. In the third Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Nb2+ and four equivalent Fe3+ atoms. In the fourth Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Nb2+ and four equivalent Fe3+ atoms.
DOI: 10.17188/1662549
title: Materials Data on Pr2Te5 by Materials Project

description: Pr2Te5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Pr2Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine Te+1.60- atoms. There are a spread of Pr–Te bond distances ranging from 3.31–3.38 Å. In the second Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine Te+1.60- atoms. There are a spread of Pr–Te bond distances ranging from 3.29–3.40 Å. There are five inequivalent Te+1.60- sites. In the first Te+1.60- site, Te+1.60- is bonded in a 6-coordinate geometry to two equivalent Pr4+ and four equivalent Te+1.60- atoms. All Te–Te bond lengths are 3.16 Å. In the second Te+1.60- site, Te+1.60- is bonded in a 6-coordinate geometry to two equivalent Pr4+ and four equivalent Te+1.60- atoms. In the third Te+1.60- site, Te+1.60- is bonded in a 8-coordinate geometry to four equivalent Pr4+ and four equivalent Te+1.60- atoms. All Te–Te bond lengths are 3.16 Å. In the fourth Te+1.60- site, Te+1.60- is bonded in a 5-coordinate geometry to five Pr4+ atoms. In the fifth Te+1.60- site, Te+1.60- is bonded in a 5-coordinate geometry to five Pr4+ atoms.
DOI: 10.17188/1662550
title: Materials Data on Tm(MnAl)6 by Materials Project

description: Tm(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to twelve Mn and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.30 Å) Tm–Mn bond lengths. There are a spread of Tm–Al bond distances ranging from 2.88–3.02 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Tm, four Mn, and six Al atoms. There are two shorter (2.46 Å) and two longer (2.51 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.52–2.62 Å. In the second Mn site, Mn is bonded to two equivalent Tm, four equivalent Mn, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing MnTm2Mn4Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.61–2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tm, six Mn, and three Al atoms. There are one shorter (2.69 Å) and two longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tm, six Mn, and three Al atoms. There are one shorter (2.80 Å) and two longer (3.01 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, six Mn, and four Al atoms.
DOI: 10.17188/1662552
title: Materials Data on V(FeO2)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: 10.17188/1662553
title: Materials Data on SrCa3 by Materials Project

description: SrCa3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Ca atoms to form SrCa12 cuboctahedra that share corners with six equivalent SrCa12 cuboctahedra, corners with twelve CaSr4Ca8 cuboctahedra, edges with eighteen CaSr4Ca8 cuboctahedra, faces with eight equivalent SrCa12 cuboctahedra, and faces with twelve CaSr4Ca8 cuboctahedra. There are six shorter (3.99 Å) and six longer (4.03 Å) Sr–Ca bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Sr and eight Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with four equivalent SrCa12 cuboctahedra, corners with fourteen CaSr4Ca8 cuboctahedra, edges with six equivalent SrCa12 cuboctahedra, edges with twelve CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with sixteen CaSr4Ca8 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.93–4.04 Å. In the second Ca site, Ca is bonded to four equivalent Sr and eight Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with four equivalent SrCa12 cuboctahedra, corners with fourteen CaSr4Ca8 cuboctahedra, edges with six equivalent SrCa12 cuboctahedra, edges with twelve CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with sixteen CaSr4Ca8 cuboctahedra. Both Ca–Ca bond lengths are 4.00 Å. In the third Ca site, Ca is bonded to four equivalent Sr and eight Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with four equivalent SrCa12 cuboctahedra, corners with fourteen CaSr4Ca8 cuboctahedra, edges with six equivalent SrCa12 cuboctahedra, edges with twelve CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with sixteen CaSr4Ca8 cuboctahedra.
DOI: 10.17188/1662554
title: Materials Data on IrRu2(NCl)10 by Materials Project

description: IrCl6(RuN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrogen molecules, two IrCl6 clusters, and four RuN3Cl2 clusters. In each IrCl6 cluster, Ir5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.29 Å) and two longer (2.33 Å) Ir–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In each RuN3Cl2 cluster, Ru+5.50+ is bonded in a tetrahedral geometry to three N+0.60- and one Cl1- atom. There is two shorter (1.70 Å) and one longer (1.90 Å) Ru–N bond length. The Ru–Cl bond length is 2.26 Å. There are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ru+5.50+ atom. In the second N+0.60- site, N+0.60- is bonded in a distorted bent 150 degrees geometry to one Ru+5.50+ and one Cl1- atom. The N–Cl bond length is 1.60 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.60- atom.
DOI: 10.17188/1662555
title: Materials Data on NaMn3V4O12 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: 10.17188/1662556
title: Materials Data on Sr2LaCrO6 by Materials Project

description: Sr2CrLaO6 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 LaO6 octahedra, and faces with four equivalent CrO6 octahedra. All Sr–O bond lengths are 2.98 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–O bond lengths are 2.31 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one La3+, and one Cr5+ atom.
DOI: 10.17188/1662557
title: Materials Data on AlGa3 by Materials Project

description: Ga3Al is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded to eight Ga and four equivalent Al atoms to form GaAl4Ga8 cuboctahedra that share corners with twelve equivalent GaAl4Ga8 cuboctahedra, edges with eight equivalent AlGa12 cuboctahedra, edges with sixteen GaAl4Ga8 cuboctahedra, faces with four equivalent AlGa12 cuboctahedra, and faces with fourteen GaAl4Ga8 cuboctahedra. There are four shorter (2.86 Å) and four longer (3.01 Å) Ga–Ga bond lengths. All Ga–Al bond lengths are 3.01 Å. In the second Ga site, Ga is bonded to eight equivalent Ga and four equivalent Al atoms to form distorted GaAl4Ga8 cuboctahedra that share corners with four equivalent GaAl4Ga8 cuboctahedra, corners with eight equivalent AlGa12 cuboctahedra, edges with twenty-four GaAl4Ga8 cuboctahedra, faces with six equivalent AlGa12 cuboctahedra, and faces with twelve GaAl4Ga8 cuboctahedra. All Ga–Al bond lengths are 2.86 Å. Al is bonded to twelve Ga atoms to form AlGa12 cuboctahedra that share corners with four equivalent AlGa12 cuboctahedra, corners with eight equivalent GaAl4Ga8 cuboctahedra, edges with eight equivalent AlGa12 cuboctahedra, edges with sixteen equivalent GaAl4Ga8 cuboctahedra, faces with four equivalent AlGa12 cuboctahedra, and faces with fourteen GaAl4Ga8 cuboctahedra.
DOI: 10.17188/1662558
title: Materials Data on K2RbYF6 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: 10.17188/1662559
title: Materials Data on P3Pb5O12 by Materials Project

description: Pb5P3O12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.50–2.94 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.96 Å. P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P+4.67+ atom.
DOI: 10.17188/1662560
title: Materials Data on Al2O3 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: 10.17188/1662561
title: Materials Data on Y(CO2)3 by Materials Project

description: Y(CO2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.38 Å) and six longer (2.51 Å) Y–O bond lengths. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Y3+ and one C3+ atom.
DOI: 10.17188/1662562
title: Materials Data on Eu2MgS4 by Materials Project

description: MgEu2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Mg–S bond lengths are 2.61 Å. Eu3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Eu–S bond distances ranging from 2.78–3.17 Å. S2- is bonded in a 5-coordinate geometry to one Mg2+ and four equivalent Eu3+ atoms.
DOI: 10.17188/1662563
title: Materials Data on Co(BrO3)2 by Materials Project

description: CoO4BrO2Br crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two hydrobromic acid molecules; two hydrogen peroxide molecules; and one CoO4Br ribbon oriented in the (0, 1, 0) direction. In the CoO4Br ribbon, Co2+ is bonded in a linear geometry to four O2- atoms. There are two shorter (1.76 Å) and two longer (2.85 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+ and two O2- atoms. There are one shorter (1.24 Å) and one longer (2.96 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- and one Br5+ atom. The O–Br bond length is 1.73 Å. Br5+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1662564
title: Materials Data on Dy4Ge6Ir7 by Materials Project

description: Dy4Ir7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded to six equivalent Ir and six equivalent Ge atoms to form DyGe6Ir6 cuboctahedra that share corners with twelve equivalent DyGe6Ir6 cuboctahedra, faces with six equivalent DyGe6Ir6 cuboctahedra, and faces with two equivalent IrGe6 octahedra. All Dy–Ir bond lengths are 2.97 Å. All Dy–Ge bond lengths are 3.03 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ge atoms to form IrGe6 octahedra that share faces with eight equivalent DyGe6Ir6 cuboctahedra. All Ir–Ge bond lengths are 2.67 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Dy and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.60 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Dy and five Ir atoms.
DOI: 10.17188/1662565
title: Materials Data on PbClO by Materials Project

description: PbOCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb is bonded in a 3-coordinate geometry to three equivalent O and five equivalent Cl atoms. There are two shorter (2.25 Å) and one longer (2.28 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.04–3.21 Å. O is bonded in a trigonal non-coplanar geometry to three equivalent Pb atoms. Cl is bonded in a 5-coordinate geometry to five equivalent Pb atoms.
DOI: 10.17188/1662566
title: Materials Data on Li6CrFeP2(CO7)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: 10.17188/1662567
title: Materials Data on PuCd11 by Materials Project

description: PuCd11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded in a 12-coordinate geometry to twenty Cd atoms. There are a spread of Pu–Cd bond distances ranging from 3.59–3.89 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. All Cd–Cd bond lengths are 3.15 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to three equivalent Pu and six Cd atoms. All Cd–Cd bond lengths are 2.95 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Pu and eight Cd atoms. There are two shorter (2.95 Å) and four longer (3.03 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to one Pu and nine Cd atoms. All Cd–Cd bond lengths are 3.15 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to one Pu and nine Cd atoms. There are four shorter (3.03 Å) and four longer (3.15 Å) Cd–Cd bond lengths.
DOI: 10.17188/1662569
title: Materials Data on Li8Fe7Ni(PO4)12 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