cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745385
title: Materials Data on Ni8Bi8SI by Materials Project

description: Ni8Bi8SI crystallizes in the tetragonal P4 space group. The structure is one-dimensional and consists of one hydriodic acid molecule and one Ni8Bi8S ribbon oriented in the (0, 0, 1) direction. In the Ni8Bi8S ribbon, there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted single-bond geometry to four Bi and one S atom. There are a spread of Ni–Bi bond distances ranging from 2.70–2.74 Å. The Ni–S bond length is 2.23 Å. In the second Ni site, Ni is bonded in a distorted single-bond geometry to four Bi and one S atom. There are a spread of Ni–Bi bond distances ranging from 2.71–2.74 Å. The Ni–S bond length is 2.23 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Ni atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Ni atoms. S is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1745386
title: Materials Data on NdV2Fe10N by Materials Project

description: NdFe10V2N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Nd–V bond lengths are 3.09 Å. There are two shorter (3.09 Å) and eight longer (3.26 Å) Nd–Fe bond lengths. Both Nd–N bond lengths are 2.41 Å. V is bonded in a 10-coordinate geometry to one Nd, one V, and twelve Fe atoms. The V–V bond length is 2.42 Å. There are a spread of V–Fe bond distances ranging from 2.63–2.95 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.47 Å) and two longer (2.68 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.46 Å) and two longer (2.65 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.93 Å. In the third Fe site, Fe is bonded to two equivalent Nd, two equivalent V, and eight Fe atoms to form distorted FeNd2V2Fe8 cuboctahedra that share corners with ten equivalent FeNd2V2Fe8 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, edges with four equivalent FeNd2V2Fe8 cuboctahedra, faces with six equivalent FeNd2V2Fe8 cuboctahedra, and faces with two equivalent NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.41 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.36 Å. N is bonded to two equivalent Nd and four Fe atoms to form NNd2Fe4 octahedra that share corners with eight equivalent FeNd2V2Fe8 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, and faces with eight equivalent FeNd2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1745387
title: Materials Data on BC5 by Materials Project

description: BC5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BC5 sheet oriented in the (1, 1, -1) direction. B3+ is bonded in a 5-coordinate geometry to five C+0.60- atoms. There are a spread of B–C bond distances ranging from 1.50–1.77 Å. There are five inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded in a 1-coordinate geometry to one B3+ and three C+0.60- atoms. There are a spread of C–C bond distances ranging from 1.47–1.63 Å. In the second C+0.60- site, C+0.60- is bonded in a 5-coordinate geometry to one B3+ and four C+0.60- atoms. There is one shorter (1.47 Å) and one longer (1.68 Å) C–C bond length. In the third C+0.60- site, C+0.60- is bonded in a 1-coordinate geometry to two equivalent B3+ and three C+0.60- atoms. There is one shorter (1.47 Å) and one longer (1.63 Å) C–C bond length. In the fourth C+0.60- site, C+0.60- is bonded in a 5-coordinate geometry to five C+0.60- atoms. There is one shorter (1.58 Å) and one longer (1.73 Å) C–C bond length. In the fifth C+0.60- site, C+0.60- is bonded in a distorted single-bond geometry to one B3+ and two C+0.60- atoms.
DOI: 10.17188/1745388
title: Materials Data on Fe5(O4F)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: 10.17188/1745389
title: Materials Data on La2(GaNi)5 by Materials Project

description: La2(NiGa)5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to eight Ni and five Ga atoms. There are a spread of La–Ni bond distances ranging from 3.07–3.27 Å. There are one shorter (3.22 Å) and four longer (3.40 Å) La–Ga bond lengths. In the second La site, La is bonded in a 1-coordinate geometry to seven Ni and six Ga atoms. There are a spread of La–Ni bond distances ranging from 3.01–3.22 Å. There are two shorter (3.15 Å) and four longer (3.35 Å) La–Ga bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three La, two equivalent Ni, and six Ga atoms. Both Ni–Ni bond lengths are 2.47 Å. There are four shorter (2.56 Å) and two longer (2.87 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three La and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.37–2.57 Å. In the third Ni site, Ni is bonded in a 11-coordinate geometry to three La, one Ni, and four equivalent Ga atoms. There are two shorter (2.42 Å) and two longer (2.54 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two La, five Ni, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–2.65 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three La, four Ni, and four equivalent Ga atoms.
DOI: 10.17188/1745391
title: Materials Data on LiFe(GeO3)2 by Materials Project

description: LiFeGe2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.51 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.13 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLiFe2Ge tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1745392
title: Materials Data on KCa3 by Materials Project

description: KCa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent Ca atoms to form KCa12 cuboctahedra that share corners with twelve equivalent KCa12 cuboctahedra, edges with twenty-four equivalent CaK4Ca8 cuboctahedra, faces with six equivalent KCa12 cuboctahedra, and faces with twelve equivalent CaK4Ca8 cuboctahedra. All K–Ca bond lengths are 4.07 Å. Ca is bonded to four equivalent K and eight equivalent Ca atoms to form CaK4Ca8 cuboctahedra that share corners with twelve equivalent CaK4Ca8 cuboctahedra, edges with eight equivalent KCa12 cuboctahedra, edges with sixteen equivalent CaK4Ca8 cuboctahedra, faces with four equivalent KCa12 cuboctahedra, and faces with fourteen equivalent CaK4Ca8 cuboctahedra. All Ca–Ca bond lengths are 4.07 Å.
DOI: 10.17188/1745393
title: Materials Data on YCdB by Materials Project

description: YCdB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y is bonded to six equivalent Cd and four equivalent B atoms to form a mixture of distorted face and corner-sharing YCd6B4 tetrahedra. All Y–Cd bond lengths are 3.07 Å. All Y–B bond lengths are 2.66 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Y and four equivalent B atoms. All Cd–B bond lengths are 2.66 Å. B is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Cd atoms.
DOI: 10.17188/1745394
title: Materials Data on KYb(WO4)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: 10.17188/1745395
title: Materials Data on Cs3As2Cl9 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: 10.17188/1745396
title: Materials Data on BeF2 by Materials Project

description: BeF2 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of two BeF2 ribbons oriented in the (0, 0, 1) direction. Be2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Be–F bond lengths are 1.62 Å. F1- is bonded in an L-shaped geometry to two equivalent Be2+ atoms.
DOI: 10.17188/1745397
title: Materials Data on HoTl(WO4)2 by Materials Project

description: HoTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.32 Å. W6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–O bond distances ranging from 1.83–2.14 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+, one W6+, and one Tl1+ atom.
DOI: 10.17188/1745398
title: Materials Data on Cu(SnS2)4 by Materials Project

description: Cu(SnS2)4 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.33 Å. Sn+3.50+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent SnS6 octahedra. There are three shorter (2.60 Å) and three longer (2.67 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three equivalent Sn+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Sn+3.50+ atoms.
DOI: 10.17188/1745399
title: Materials Data on SrMg2 by Materials Project

description: Mg2Sr crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.57–3.72 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to five equivalent Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.16 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.05 Å.
DOI: 10.17188/1745400
title: Materials Data on NdCu6 by Materials Project

description: NdCu6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Nd–Cu bond distances ranging from 2.91–3.39 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Nd and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–3.09 Å. In the second Cu site, Cu is bonded to three equivalent Nd and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuNd3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.61 Å. In the third Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Nd and eight Cu atoms. There are two shorter (2.51 Å) and one longer (2.87 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–3.03 Å. In the fifth Cu site, Cu is bonded to three equivalent Nd and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuNd3Cu9 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.60 Å) Cu–Cu bond lengths.
DOI: 10.17188/1745401
title: Materials Data on RbV(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: 10.17188/1745402
title: Materials Data on LiNiPHO5 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: 10.17188/1745403
title: Materials Data on LiCa7(GeH)3 by Materials Project

description: LiCa7(GeH)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a distorted linear geometry to two equivalent Ge and two H atoms. There are one shorter (2.80 Å) and one longer (2.99 Å) Li–Ge bond lengths. There are one shorter (2.11 Å) and one longer (2.13 Å) Li–H bond lengths. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four Ge and two H atoms. There are a spread of Ca–Ge bond distances ranging from 2.96–3.55 Å. There are one shorter (2.59 Å) and one longer (2.61 Å) Ca–H bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to four Ge and two H atoms. There are a spread of Ca–Ge bond distances ranging from 2.93–3.54 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Ca–H bond lengths. In the third Ca site, Ca is bonded in a 5-coordinate geometry to four Ge and two H atoms. There are a spread of Ca–Ge bond distances ranging from 2.93–3.68 Å. There are one shorter (2.49 Å) and one longer (2.59 Å) Ca–H bond lengths. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to three Ge and four H atoms. There are two shorter (3.10 Å) and one longer (3.33 Å) Ca–Ge bond lengths. There are a spread of Ca–H bond distances ranging from 2.44–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li and seven Ca atoms. There are three inequivalent H sites. In the first H site, H is bonded to one Li and five Ca atoms to form a mixture of face and corner-sharing HLiCa5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. In the second H site, H is bonded to six Ca atoms to form HCa6 octahedra that share corners with four HCa6 octahedra and faces with two HLiCa5 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. In the third H site, H is bonded to one Li and five Ca atoms to form a mixture of distorted face and corner-sharing HLiCa5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°.
DOI: 10.17188/1745404
title: Materials Data on Li5Fe4P4O16F 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: 10.17188/1745405
title: Materials Data on LaTiNO2 by Materials Project

description: LaTiO2N is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. La3+ is bonded in a 11-coordinate geometry to two equivalent N3- and three O2- atoms. Both La–N bond lengths are 2.57 Å. There are one shorter (2.43 Å) and two longer (2.52 Å) La–O bond lengths. Ti4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. Both Ti–N bond lengths are 1.94 Å. There are two shorter (2.01 Å) and two longer (2.11 Å) Ti–O bond lengths. N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1745406
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1745407
title: Materials Data on LaClO2 by Materials Project

description: LaO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to seven O and three equivalent Cl atoms. There are a spread of La–O bond distances ranging from 2.44–2.93 Å. There are one shorter (2.89 Å) and two longer (3.08 Å) La–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to four equivalent La and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded to three equivalent La and one O atom to form a mixture of edge and corner-sharing OLa3O trigonal pyramids. Cl is bonded in a trigonal non-coplanar geometry to three equivalent La atoms.
DOI: 10.17188/1745408
title: Materials Data on Cs2FeO4 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: 10.17188/1745409
title: Materials Data on TiNbB4 by Materials Project

description: TiNbB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti4+ is bonded to twelve equivalent B+1.50- atoms to form TiB12 cuboctahedra that share edges with twelve equivalent NbB12 cuboctahedra, faces with two equivalent NbB12 cuboctahedra, and faces with six equivalent TiB12 cuboctahedra. All Ti–B bond lengths are 2.38 Å. Nb2+ is bonded to twelve equivalent B+1.50- atoms to form NbB12 cuboctahedra that share edges with twelve equivalent TiB12 cuboctahedra, faces with two equivalent TiB12 cuboctahedra, and faces with six equivalent NbB12 cuboctahedra. All Nb–B bond lengths are 2.45 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Ti4+, three equivalent Nb2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.78 Å.
DOI: 10.17188/1745410
title: Materials Data on TiSiO4 by Materials Project

description: TiSiO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There is two shorter (1.86 Å) and four longer (2.07 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Si4+ atom.