cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749544
title: Materials Data on Li5Ce5(SiN3)4 by Materials Project

description: Li5Ce5(SiN3)4 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.17 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.44–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (2.48 Å) and two longer (2.72 Å) Ce–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Ce3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Li1+, two equivalent Ce3+, and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded to three Ce3+ and two equivalent Si4+ atoms to form distorted corner-sharing NCe3Si2 trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to three Li1+, two Ce3+, and one Si4+ atom.
DOI: 10.17188/1749545
title: Materials Data on Tm2Ge5Ru3 by Materials Project

description: Tm2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are four shorter (3.18 Å) and two longer (3.47 Å) Tm–Ru bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.98–3.45 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Tm and six Ge atoms. There are four shorter (2.50 Å) and two longer (2.58 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Tm and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.40–2.51 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Tm and four equivalent Ru atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Tm, three Ru, and four Ge atoms. There are two shorter (2.70 Å) and two longer (2.87 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Tm, three Ru, and two equivalent Ge atoms.
DOI: 10.17188/1749546
title: Materials Data on NaNiO2 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: 10.17188/1749548
title: Materials Data on MnAgN 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: 10.17188/1749549
title: Materials Data on Li8Mn7Fe(BO3)8 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: 10.17188/1749550
title: Materials Data on V3CoO8 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: 10.17188/1749551
title: Materials Data on CaCeRh2 by Materials Project

description: CaCeRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ca–Rh bond lengths are 2.99 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ce–Rh bond lengths are 2.99 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ce atoms.
DOI: 10.17188/1749552
title: Materials Data on U3Ni2O9F16 by Materials Project

description: (U3Ni2(O3F8)2)2(O2)3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four trioxidane molecules and two U3Ni2(O3F8)2 sheets oriented in the (0, 0, 1) direction. In each U3Ni2(O3F8)2 sheet, there are two inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of U–F bond distances ranging from 2.12–2.35 Å. In the second U site, U is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of U–F bond distances ranging from 2.11–2.40 Å. Ni is bonded in an octahedral geometry to three O and three F atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Ni–O bond length. All Ni–F bond lengths are 2.20 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. There are seven inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two U atoms. In the second F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one U and one Ni atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one U and one Ni atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to two U atoms. In the sixth F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms. In the seventh F site, F is bonded in a trigonal planar geometry to three U atoms.
DOI: 10.17188/1749553
title: Materials Data on TiCrS2 by Materials Project

description: TiCrS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with six equivalent TiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.49 Å. Cr2+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cr–S bond lengths are 2.46 Å. S2- is bonded to three equivalent Ti2+ and three equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing STi3Cr3 pentagonal pyramids.
DOI: 10.17188/1749554
title: Materials Data on Sn6P3NO14 by Materials Project

description: Sn6P3NO14 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.12–2.19 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.14 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.14 Å) and two longer (2.16 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. N3- is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of N–O bond distances ranging from 3.04–3.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.67+, one P5+, and one N3- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.67+, one P5+, and one N3- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.67+, one P5+, and one N3- atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Sn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sn+2.67+, one P5+, and one N3- atom.
DOI: 10.17188/1749555
title: Materials Data on CdSe2O9 by Materials Project

description: (Cd(SeO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Cd(SeO4)2 sheets oriented in the (0, 0, 1) direction. In each Cd(SeO4)2 sheet, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.35 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Se–O bond distances ranging from 1.67–1.72 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Se–O bond distances ranging from 1.67–1.71 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cd and one Se atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cd and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cd and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cd and one Se atom.
DOI: 10.17188/1749556
title: Materials Data on Mg2TiGa3S8 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: 10.17188/1749557
title: Materials Data on Li2Pr2Si3 by Materials Project

description: Pr2Li2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Pr and four Si atoms to form a mixture of distorted edge, corner, and face-sharing LiPr3Si4 tetrahedra. All Li–Pr bond lengths are 3.13 Å. There are a spread of Li–Si bond distances ranging from 2.62–2.72 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Pr–Si bond distances ranging from 3.11–3.26 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Li and six Si atoms. There are four shorter (3.14 Å) and two longer (3.19 Å) Pr–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to one Li, six Pr, and two equivalent Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to six equivalent Li and three Pr atoms.
DOI: 10.17188/1749559
title: Materials Data on Th(SiIr)2 by Materials Project

description: Th(IrSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.19 Å) and four longer (3.29 Å) Th–Ir bond lengths. There are four shorter (3.21 Å) and four longer (3.23 Å) Th–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Th and four equivalent Si atoms to form distorted IrTh4Si4 tetrahedra that share corners with twelve equivalent SiTh4Ir4 tetrahedra, edges with two equivalent SiTh4Ir4 tetrahedra, edges with four equivalent IrTh4Si4 tetrahedra, and faces with four equivalent IrTh4Si4 tetrahedra. All Ir–Si bond lengths are 2.47 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Th and five Si atoms. There are one shorter (2.42 Å) and four longer (2.45 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Th and four equivalent Ir atoms to form distorted SiTh4Ir4 tetrahedra that share corners with twelve equivalent IrTh4Si4 tetrahedra, edges with two equivalent IrTh4Si4 tetrahedra, edges with four equivalent SiTh4Ir4 tetrahedra, and faces with four equivalent SiTh4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Th and five Ir atoms.
DOI: 10.17188/1749560
title: Materials Data on LiVO2 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: 10.17188/1749561
title: Materials Data on MnFeC5N6O 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: 10.17188/1749562
title: Materials Data on Mg2Al4Zn3 by Materials Project

description: Mg2Zn3Al4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Al atoms. There are two shorter (3.36 Å) and one longer (3.39 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.24 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, nine Zn, and three equivalent Al atoms. There are two shorter (3.38 Å) and one longer (3.42 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.06–3.26 Å. There are two shorter (3.17 Å) and one longer (3.19 Å) Mg–Al bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Mg, four Zn, and two Al atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.73 Å. There are one shorter (2.63 Å) and one longer (2.69 Å) Zn–Al bond lengths. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Mg, four equivalent Zn, and two Al atoms. There are one shorter (2.63 Å) and one longer (2.70 Å) Zn–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Mg and six Zn atoms to form edge-sharing AlMg6Zn6 cuboctahedra. In the second Al site, Al is bonded to six equivalent Mg and six Al atoms to form edge-sharing AlMg6Al6 cuboctahedra. There are four shorter (2.68 Å) and two longer (2.69 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to three equivalent Mg, one Zn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.71 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to three equivalent Mg, one Zn, and five Al atoms.
DOI: 10.17188/1749563
title: Materials Data on Gd3Co4Sn13 by Materials Project

description: Gd3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Gd–Co bond lengths are 3.51 Å. There are four shorter (3.45 Å) and eight longer (3.52 Å) Gd–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Gd and six equivalent Sn atoms. All Co–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Gd, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.13–3.40 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1749564
title: Materials Data on LiNiPO4 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: 10.17188/1749565
title: Materials Data on WBr5 by Materials Project

description: WBr5 is alpha oxygen structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two tungsten pentabromide molecules. W5+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of W–Br bond distances ranging from 2.13–3.10 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one W5+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom.
DOI: 10.17188/1749566
title: Materials Data on B2O3 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: 10.17188/1749567
title: Materials Data on KSiO3 by Materials Project

description: KSiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.81–3.17 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.60–3.28 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to two K and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to four K and one Si atom.
DOI: 10.17188/1749569
title: Materials Data on Sr2LiPb by Materials Project

description: LiSr2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSr2Pb ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Sr atoms. Both Li–Sr bond lengths are 3.59 Å. Sr is bonded in a distorted linear geometry to one Li and one Pb atom. The Sr–Pb bond length is 3.30 Å. Pb is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1749570
title: Materials Data on Li2MnVP2(HO5)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