cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740719
title: Materials Data on Sr10Mg4Fe(MoO6)5 by Materials Project

description: Sr10Mg4Fe(MoO6)5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.00 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.01 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mg–O bond distances ranging from 2.05–2.08 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MgO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There is four shorter (1.96 Å) and two longer (2.00 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent MgO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mo–O bond distances ranging from 1.94–1.98 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (2.02 Å) and four longer (2.05 Å) Fe–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mo6+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mg2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe2+ atom.
DOI: 10.17188/1740720
title: Materials Data on BiSbPd2 by Materials Project

description: Pd2BiSb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pd is bonded in a 6-coordinate geometry to two equivalent Pd, three equivalent Bi, and three equivalent Sb atoms. There are one shorter (2.79 Å) and one longer (2.96 Å) Pd–Pd bond lengths. All Pd–Bi bond lengths are 2.85 Å. All Pd–Sb bond lengths are 2.80 Å. Bi is bonded in a 6-coordinate geometry to six equivalent Pd atoms. Sb is bonded in a 6-coordinate geometry to six equivalent Pd atoms.
DOI: 10.17188/1740721
title: Materials Data on Ho3(Si3Ru)4 by Materials Project

description: Ho3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to twelve Si2- atoms to form HoSi12 cuboctahedra that share corners with four equivalent HoSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent HoSi12 cuboctahedra, and faces with four equivalent RuSi7 hexagonal pyramids. There are four shorter (3.03 Å) and eight longer (3.09 Å) Ho–Si bond lengths. In the second Ho3+ site, Ho3+ is bonded to twelve Si2- atoms to form distorted HoSi12 cuboctahedra that share corners with four equivalent HoSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with four equivalent HoSi12 cuboctahedra, edges with two equivalent RuSi7 hexagonal pyramids, and faces with four equivalent HoSi12 cuboctahedra. There are a spread of Ho–Si bond distances ranging from 2.97–3.23 Å. There are two inequivalent Ru+3.75+ sites. In the first Ru+3.75+ site, Ru+3.75+ is bonded to seven Si2- atoms to form distorted RuSi7 hexagonal pyramids that share corners with six HoSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with two equivalent HoSi12 cuboctahedra, an edgeedge with one RuSi7 hexagonal pyramid, and faces with two equivalent HoSi12 cuboctahedra. There are a spread of Ru–Si bond distances ranging from 2.37–2.52 Å. In the second Ru+3.75+ site, Ru+3.75+ is bonded in a 5-coordinate geometry to five Si2- atoms. There are a spread of Ru–Si bond distances ranging from 2.32–2.41 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 1-coordinate geometry to four equivalent Ho3+, one Ru+3.75+, and four Si2- atoms. All Si–Si bond lengths are 2.47 Å. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to two equivalent Ho3+, three equivalent Ru+3.75+, and four Si2- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the third Si2- site, Si2- is bonded in a 2-coordinate geometry to three Ho3+, two Ru+3.75+, and four Si2- atoms. There are one shorter (2.56 Å) and one longer (2.71 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 2-coordinate geometry to three Ho3+, two Ru+3.75+, and four Si2- atoms.
DOI: 10.17188/1740722
title: Materials Data on LiGd(C2O5)2 by Materials Project

description: LiGd(C2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.46 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.53 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one O2- atom. The O–O bond length is 1.23 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C4+ atom.
DOI: 10.17188/1740723
title: Materials Data on Hf2IrOs by Materials Project

description: Hf2OsIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2OsIr ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Os and one Ir atom. The Hf–Os bond length is 2.36 Å. The Hf–Ir bond length is 2.42 Å. Os is bonded in a linear geometry to two equivalent Hf atoms. Ir is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1740724
title: Materials Data on BaAlCuSbO5 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: 10.17188/1740725
title: Materials Data on Ba(MnN)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: 10.17188/1740726
title: Materials Data on Ba2MgOsO6 by Materials Project

description: Ba2MgOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent OsO6 octahedra. All Ba–O bond lengths are 2.89 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. Os6+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Mg2+, and one Os6+ atom.
DOI: 10.17188/1740727
title: Materials Data on Tm(Mo3Se4)2 by Materials Project

description: Tm(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.78 Å) and six longer (3.08 Å) Tm–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.74 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tm3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Tm3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1740728
title: Materials Data on ReWN3 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: 10.17188/1740729
title: Materials Data on LiMoAsO6 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: 10.17188/1740730
title: Materials Data on K2TlRhF6 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: 10.17188/1740731
title: Materials Data on ZrAsIr by Materials Project

description: ZrIrAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded to four equivalent Ir and six equivalent As atoms to form a mixture of distorted face and corner-sharing ZrAs6Ir4 tetrahedra. All Zr–Ir bond lengths are 2.67 Å. All Zr–As bond lengths are 3.09 Å. Ir is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent As atoms. All Ir–As bond lengths are 2.67 Å. As is bonded in a distorted q6 geometry to six equivalent Zr and four equivalent Ir atoms.
DOI: 10.17188/1740732
title: Materials Data on Pm2AgAu by Materials Project

description: Pm2AuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Ag atoms. All Pm–Au bond lengths are 3.22 Å. All Pm–Ag bond lengths are 3.22 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1740734
title: Materials Data on Y3Mg by Materials Project

description: MgY3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to fourteen Y atoms. There are eight shorter (3.39 Å) and six longer (3.92 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Y atoms. All Y–Y bond lengths are 3.39 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Y atoms.
DOI: 10.17188/1740735
title: Materials Data on Mg3Pd5 by Materials Project

description: Mg3Pd5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Mg–Pd bond distances ranging from 2.64–2.76 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Mg–Pd bond distances ranging from 2.67–2.96 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six Mg atoms. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five Mg atoms. In the third Pd site, Pd is bonded in a 8-coordinate geometry to six Mg atoms.
DOI: 10.17188/1740737
title: Materials Data on Si3(WO6)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: 10.17188/1740739
title: Materials Data on PrPO4 by Materials Project

description: PrPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.50 Å) Pr–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ atom.
DOI: 10.17188/1740740
title: Materials Data on Cu3P8(Se2Br)3 by Materials Project

description: (CuBr)3(P4Se3)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight tetraphosphorous triselenide molecules and six CuBr ribbons oriented in the (1, 0, 0) direction. In each CuBr ribbon, Cu+1.67+ is bonded in a water-like geometry to two equivalent Br1- atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Cu–Br bond lengths. Br1- is bonded in a bent 120 degrees geometry to two equivalent Cu+1.67+ atoms.
DOI: 10.17188/1740741
title: Materials Data on SrCaCr(PO4)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: 10.17188/1740742
title: Materials Data on HfNF5 by Materials Project

description: HfF4NF crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four monofluoroamine molecules and one HfF4 sheet oriented in the (0, 0, 1) direction. In the HfF4 sheet, Hf4+ is bonded to six F1- atoms to form corner-sharing HfF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Hf–F bond distances ranging from 1.92–2.13 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom.
DOI: 10.17188/1740743
title: Materials Data on GdHoAl6 by Materials Project

description: HoGdAl6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, corners with twelve equivalent AlGd2Ho2Al8 cuboctahedra, edges with six equivalent AlGd2Ho2Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with six equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Ho2Al8 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.10 Å) Ho–Al bond lengths. Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with twelve equivalent GdAl12 cuboctahedra, edges with twelve equivalent AlGd2Ho2Al8 cuboctahedra, faces with six equivalent HoAl12 cuboctahedra, and faces with six equivalent AlGd2Ho2Al8 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.06 Å) Gd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Ho, two equivalent Gd, and eight Al atoms to form distorted AlGd2Ho2Al8 cuboctahedra that share corners with four equivalent HoAl12 cuboctahedra, corners with fourteen equivalent AlGd2Ho2Al8 cuboctahedra, edges with two equivalent HoAl12 cuboctahedra, edges with four equivalent GdAl12 cuboctahedra, edges with four equivalent AlGd2Ho2Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Ho2Al8 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.06 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Gd, and six Al atoms. Both Al–Al bond lengths are 2.73 Å.
DOI: 10.17188/1740744
title: Materials Data on Tc(NCl3)2 by Materials Project

description: TcCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four hexachlorotechnetium molecules.
DOI: 10.17188/1740745
title: Materials Data on Ba5Co5O14 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: 10.17188/1740746
title: Materials Data on SmFeSi2 by Materials Project

description: SmFeSi2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to three equivalent Fe and nine Si atoms. There are two shorter (3.13 Å) and one longer (3.20 Å) Sm–Fe bond lengths. There are a spread of Sm–Si bond distances ranging from 2.92–3.23 Å. Fe is bonded in a 5-coordinate geometry to three equivalent Sm and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.35 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sm, four equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å.
DOI: 10.17188/1740747
title: Materials Data on AlV4N3 by Materials Project

description: V4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six N atoms to form a mixture of edge and corner-sharing VN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.06 Å) and three longer (2.10 Å) V–N bond lengths. In the second V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All V–Al bond lengths are 2.79 Å. All V–N bond lengths are 1.96 Å. Al is bonded to six equivalent V and six equivalent Al atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent AlAl6V6 cuboctahedra, corners with six equivalent NV6 octahedra, edges with six equivalent AlAl6V6 cuboctahedra, edges with six equivalent NV6 octahedra, and faces with six equivalent AlAl6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. All Al–Al bond lengths are 2.94 Å. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent V atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six V atoms to form NV6 octahedra that share corners with three equivalent AlAl6V6 cuboctahedra, corners with three equivalent NV6 octahedra, edges with three equivalent AlAl6V6 cuboctahedra, and edges with nine NV6 octahedra. The corner-sharing octahedral tilt angles are 2°.