cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664263
title: Materials Data on LuSnRh by Materials Project

description: LuRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (2.96 Å) and one longer (3.06 Å) Lu–Rh bond lengths. There are two shorter (3.12 Å) and four longer (3.26 Å) Lu–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.74 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.83 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Lu and four Rh atoms.
DOI: 10.17188/1664265
title: Materials Data on DyMnO3 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: 10.17188/1664266
title: Materials Data on Rb2FeOF5 by Materials Project

description: Rb2FeOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to two equivalent O and ten F atoms. There are one shorter (3.13 Å) and one longer (3.41 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.34 Å. Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–F bond distances ranging from 1.91–2.01 Å. O is bonded in a distorted square co-planar geometry to four equivalent Rb atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to four equivalent Rb and one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to four equivalent Rb and one Fe atom. In the third F site, F is bonded in a linear geometry to four equivalent Rb and two equivalent Fe atoms.
DOI: 10.17188/1664267
title: Materials Data on H12OsC4NO4F by Materials Project

description: OsO4FN(CH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Aem2 space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four OsO4F clusters. In each OsO4F cluster, Os2- is bonded in a distorted trigonal bipyramidal geometry to four O2- and one F1- atom. There is three shorter (1.74 Å) and one longer (1.75 Å) Os–O bond length. The Os–F bond length is 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. F1- is bonded in a distorted single-bond geometry to one Os2- atom.
DOI: 10.17188/1664268
title: Materials Data on BaAlO5 by Materials Project

description: BaAlO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.47 Å. Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Al atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ba and one Al atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to two equivalent Ba and two equivalent Al atoms.
DOI: 10.17188/1664269
title: Materials Data on LiCoP2O7 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: 10.17188/1664270
title: Materials Data on Li3Fe3OF7 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: 10.17188/1664271
title: Materials Data on LiNi2(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: 10.17188/1664272
title: Materials Data on Tb7RuI12 by Materials Project

description: Tb7RuI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to one Ru and five I atoms to form a mixture of distorted edge and corner-sharing TbRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Tb–Ru bond length is 2.70 Å. There are a spread of Tb–I bond distances ranging from 3.11–3.43 Å. In the second Tb site, Tb is bonded to six equivalent I atoms to form edge-sharing TbI6 octahedra. All Tb–I bond lengths are 3.05 Å. Ru is bonded in an octahedral geometry to six equivalent Tb atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Tb atoms.
DOI: 10.17188/1664273
title: Materials Data on KNaSe by Materials Project

description: KNaSe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to four equivalent Na1+ and six equivalent Se2- atoms. All K–Na bond lengths are 3.05 Å. All K–Se bond lengths are 3.52 Å. Na1+ is bonded in a body-centered cubic geometry to four equivalent K1+ and four equivalent Se2- atoms. All Na–Se bond lengths are 3.05 Å. Se2- is bonded in a 4-coordinate geometry to six equivalent K1+ and four equivalent Na1+ atoms.
DOI: 10.17188/1664274
title: Materials Data on RbLiMn3O4 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: 10.17188/1664275
title: Materials Data on LiCr4(PO4)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: 10.17188/1664276
title: Materials Data on Pr4CoS7 by Materials Project

description: Pr4CoS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.69 Å) and three longer (2.72 Å) Pr–S bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.75–3.20 Å. Co2+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. There are three shorter (2.43 Å) and three longer (2.82 Å) Co–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second S2- site, S2- is bonded to four Pr3+ atoms to form corner-sharing SPr4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Co2+ atoms to form distorted SPr3Co2 square pyramids that share corners with two equivalent SPr3Co2 square pyramids, corners with three equivalent SPr4 tetrahedra, edges with four equivalent SPr3Co2 square pyramids, and faces with two equivalent SPr3Co2 square pyramids.
DOI: 10.17188/1664277
title: Materials Data on Li2Mn3NbO8 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: 10.17188/1664278
title: Materials Data on Li2VF4 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: 10.17188/1664279
title: Materials Data on Li4CrCo3(PO4)4 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: 10.17188/1664280
title: Materials Data on Ho3Ni7B2 by Materials Project

description: Ho3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to one Ho and twelve Ni atoms. The Ho–Ho bond length is 3.10 Å. There are a spread of Ho–Ni bond distances ranging from 2.93–3.01 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to one Ho and twelve Ni atoms. The Ho–Ho bond length is 3.10 Å. There are a spread of Ho–Ni bond distances ranging from 2.93–3.01 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to one Ho and twelve Ni atoms. The Ho–Ho bond length is 3.10 Å. There are a spread of Ho–Ni bond distances ranging from 2.93–3.01 Å. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to two Ho, twelve equivalent Ni, and six B atoms. All Ho–Ni bond lengths are 2.89 Å. All Ho–B bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Ho, one Ni, and two B atoms. The Ni–Ni bond length is 2.56 Å. There are one shorter (2.03 Å) and one longer (2.05 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Ho and six equivalent Ni atoms to form edge-sharing NiHo6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ni atoms.
DOI: 10.17188/1664281
title: Materials Data on Ce2(Al3Ir)3 by Materials Project

description: Ce2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are four shorter (3.45 Å) and two longer (3.47 Å) Ce–Ir bond lengths. There are a spread of Ce–Al bond distances ranging from 3.06–3.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Ce and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.64 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Ce and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.56–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce, three Ir, and one Al atom. The Al–Al bond length is 2.81 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ce, three Ir, and five Al atoms. There are one shorter (2.73 Å) and two longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ir, and two equivalent Al atoms.
DOI: 10.17188/1664283
title: Materials Data on Na2MnP2O7 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: 10.17188/1664285
title: Materials Data on Cs3Er2Br9 by Materials Project

description: Cs3Er2Br9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with four equivalent ErBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with four equivalent ErBr6 octahedra. The corner-sharing octahedra tilt angles range from 12–29°. There are a spread of Cs–Br bond distances ranging from 3.95–4.17 Å. Er3+ is bonded to six Br1- atoms to form ErBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and a faceface with one ErBr6 octahedra. There are three shorter (2.69 Å) and three longer (2.89 Å) Er–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Er3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Er3+ atoms.
DOI: 10.17188/1664286
title: Materials Data on LiMn2(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: 10.17188/1664289
title: Materials Data on IBrNCl by Materials Project

description: NIBrCl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NIBrCl sheets oriented in the (0, 0, 1) direction. N3- is bonded in a 4-coordinate geometry to one I1- and three equivalent Cl1- atoms. The N–I bond length is 3.61 Å. There are two shorter (3.38 Å) and one longer (3.40 Å) N–Cl bond lengths. I1- is bonded in a distorted linear geometry to one N3-, one Br5+, and one Cl1- atom. The I–Br bond length is 2.64 Å. The I–Cl bond length is 2.44 Å. Br5+ is bonded in a single-bond geometry to one I1- atom. Cl1- is bonded in a distorted single-bond geometry to three equivalent N3- and one I1- atom.
DOI: 10.17188/1664290
title: Materials Data on AlH6C2SeCl3 by Materials Project

description: AlC2H6SeCl3 is beta Sn-like structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four AlC2H6SeCl3 clusters. Al3+ is bonded in a tetrahedral geometry to one Se2- and three Cl1- atoms. The Al–Se bond length is 2.54 Å. There are two shorter (2.14 Å) and one longer (2.15 Å) Al–Cl bond lengths. C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two equivalent C2- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1664291
title: Materials Data on ScInO6 by Materials Project

description: ScInO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are four shorter (2.13 Å) and two longer (2.14 Å) Sc–O bond lengths. In is bonded to six O atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are four shorter (2.23 Å) and two longer (2.24 Å) In–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Sc and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent In and one O atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Sc, one In, and one O atom. The O–O bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Sc, one In, and one O atom. The O–O bond length is 1.46 Å.
DOI: 10.17188/1664292
title: Materials Data on PrSbIr by Materials Project

description: PrIrSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to six equivalent Ir and six equivalent Sb atoms. There are a spread of Pr–Ir bond distances ranging from 3.11–3.61 Å. There are a spread of Pr–Sb bond distances ranging from 3.25–3.40 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.72–2.80 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Ir atoms.
DOI: 10.17188/1664293
title: Materials Data on LiFeSiO4 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: 10.17188/1664295
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.69–2.73 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1664296
title: Materials Data on Mn2CoO4 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: 10.17188/1664297
title: Materials Data on MnV4(CuO4)3 by Materials Project

description: V4Mn(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. V+4.75+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent MnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. All V–O bond lengths are 1.95 Å. Mn2+ is bonded to twelve equivalent O2- atoms to form MnO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Mn–O bond lengths are 2.58 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded in a 3-coordinate geometry to two equivalent V+4.75+, one Mn2+, and one Cu1+ atom.
DOI: 10.17188/1664298
title: Materials Data on Mg4AlZn11 by Materials Project

description: AlMg4Zn11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg and ten Zn atoms. There are one shorter (3.06 Å) and two longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.74–3.18 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Zn atoms. The Mg–Mg bond length is 2.76 Å. There are a spread of Mg–Zn bond distances ranging from 2.75–3.05 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Mg and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–2.80 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Mg and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.44–2.86 Å. In the third Zn site, Zn is bonded in a 9-coordinate geometry to six Zn and three equivalent Al atoms. There are two shorter (2.70 Å) and four longer (2.71 Å) Zn–Zn bond lengths. There are two shorter (3.04 Å) and one longer (3.07 Å) Zn–Al bond lengths. In the fourth Zn site, Zn is bonded to three Mg, eight Zn, and one Al atom to form a mixture of distorted corner, edge, and face-sharing ZnMg3AlZn8 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å. The Zn–Al bond length is 2.71 Å. In the fifth Zn site, Zn is bonded to three Mg, eight Zn, and one Al atom to form a mixture of distorted corner, edge, and face-sharing ZnMg3AlZn8 cuboctahedra. Both Zn–Zn bond lengths are 2.67 Å. The Zn–Al bond length is 2.70 Å. Al is bonded in a 9-coordinate geometry to nine Zn atoms.
DOI: 10.17188/1664300
title: Materials Data on MnAgF3 by Materials Project

description: MnAgF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one manganese molecule and one AgF3 framework. In the AgF3 framework, Ag1+ is bonded to six equivalent F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.20 Å. F1- is bonded in a linear geometry to two equivalent Ag1+ atoms.
DOI: 10.17188/1664301
title: Materials Data on KSnBr3 by Materials Project

description: KSnBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of K–Br bond distances ranging from 3.55–3.90 Å. Sn2+ is bonded to six Br1- atoms to form edge-sharing SnBr6 octahedra. There are a spread of Sn–Br bond distances ranging from 2.79–3.23 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Sn2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Sn2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Sn2+ atom.