cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691353
title: Materials Data on BN by Materials Project

description: BN crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two BN ribbons oriented in the (0, 0, 1) direction. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.31 Å. N3- is bonded in a linear geometry to two equivalent B3+ atoms.
DOI: 10.17188/1691354
title: Materials Data on Li3MnAsCO7 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: 10.17188/1691355
title: Materials Data on Li3NiPCO7 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: 10.17188/1691356
title: Materials Data on Ca7ReN6 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: 10.17188/1691357
title: Materials Data on LaNd3 by Materials Project

description: Nd3La is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to eight equivalent Nd and four equivalent La atoms to form NdLa4Nd8 cuboctahedra that share corners with twelve equivalent NdLa4Nd8 cuboctahedra, edges with eight equivalent LaNd12 cuboctahedra, edges with sixteen equivalent NdLa4Nd8 cuboctahedra, faces with four equivalent LaNd12 cuboctahedra, and faces with fourteen equivalent NdLa4Nd8 cuboctahedra. All Nd–Nd bond lengths are 3.72 Å. All Nd–La bond lengths are 3.72 Å. La is bonded to twelve equivalent Nd atoms to form LaNd12 cuboctahedra that share corners with twelve equivalent LaNd12 cuboctahedra, edges with twenty-four equivalent NdLa4Nd8 cuboctahedra, faces with six equivalent LaNd12 cuboctahedra, and faces with twelve equivalent NdLa4Nd8 cuboctahedra.
DOI: 10.17188/1691360
title: Materials Data on Mg3Bi3N5 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: 10.17188/1691361
title: Materials Data on ZrAl3 by Materials Project

description: Al3Zr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with eight equivalent AlZr4Al8 cuboctahedra. There are four shorter (2.80 Å) and eight longer (3.00 Å) Zr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Zr and eight equivalent Al atoms. All Al–Al bond lengths are 3.00 Å. In the second Al site, Al is bonded to four equivalent Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with eight equivalent AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with ten equivalent AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.80 Å.
DOI: 10.17188/1691362
title: Materials Data on Dy7Rh3 by Materials Project

description: Dy7Rh3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Dy–Rh bond lengths are 2.80 Å. In the second Dy site, Dy is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. Both Dy–Rh bond lengths are 2.82 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Dy–Rh bond lengths are 2.87 Å. Rh is bonded in a 6-coordinate geometry to six Dy atoms.
DOI: 10.17188/1691363
title: Materials Data on CeMgS3 by Materials Project

description: MgCeS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form distorted edge-sharing MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.56–2.73 Å. Ce4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ce–S bond distances ranging from 2.62–3.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Ce4+ atoms. In the second S2- site, S2- is bonded to two equivalent Mg2+ and two equivalent Ce4+ atoms to form distorted edge-sharing SCe2Mg2 trigonal pyramids.
DOI: 10.17188/1691364
title: Materials Data on K2NdAgI6 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: 10.17188/1691365
title: Materials Data on LiMn2PO5 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: 10.17188/1691366
title: Materials Data on Bi2WO6 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: 10.17188/1691367
title: Materials Data on V2Si2O7 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: 10.17188/1691368
title: Materials Data on Ba(ReO6)2 by Materials Project

description: Ba(ReO4)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one Ba(ReO4)2 framework. In the Ba(ReO4)2 framework, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.84 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.74 Å) and three longer (1.76 Å) Re–O bond length. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.75 Å) and two longer (1.76 Å) Re–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom.
DOI: 10.17188/1691369
title: Materials Data on Hf2CrIr by Materials Project

description: Hf2CrIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2CrIr ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Cr and one Ir atom. The Hf–Cr bond length is 2.66 Å. The Hf–Ir bond length is 2.33 Å. Cr is bonded in a linear geometry to two equivalent Hf atoms. Ir is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1691371
title: Materials Data on Ho(GaCo)6 by Materials Project

description: Ho(CoGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to twelve Co and eight Ga atoms. There are four shorter (3.18 Å) and eight longer (3.23 Å) Ho–Co bond lengths. There are two shorter (2.80 Å) and six longer (2.98 Å) Ho–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ho, four equivalent Co, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing CoHo2Ga6Co4 cuboctahedra. All Co–Co bond lengths are 2.50 Å. There are a spread of Co–Ga bond distances ranging from 2.52–2.65 Å. In the second Co site, Co is bonded to two equivalent Ho, four Co, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing CoHo2Ga6Co4 cuboctahedra. Both Co–Co bond lengths are 2.51 Å. There are a spread of Co–Ga bond distances ranging from 2.46–2.61 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Ho, six Co, and three Ga atoms. There are one shorter (2.67 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Ho, six Co, and one Ga atom. The Ga–Ga bond length is 2.58 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ho, six Co, and two equivalent Ga atoms.
DOI: 10.17188/1691372
title: Materials Data on ErSeBr by Materials Project

description: ErSeBr crystallizes in the orthorhombic Pmmm space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules and two ErSe clusters. In each ErSe cluster, Er3+ is bonded in a single-bond geometry to one Se2- atom. The Er–Se bond length is 2.39 Å. Se2- is bonded in a single-bond geometry to one Er3+ atom.
DOI: 10.17188/1691373
title: Materials Data on CuC2(SN3)2 by Materials Project

description: CuC2(N3S)2 is Protactinium structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two CuC2(N3S)2 clusters. Cu2+ is bonded in an octahedral geometry to four equivalent N1- and two equivalent S2- atoms. All Cu–N bond lengths are 1.94 Å. Both Cu–S bond lengths are 2.28 Å. C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one Cu2+ atom. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a water-like geometry to one Cu2+ and one C4+ atom.
DOI: 10.17188/1691374
title: Materials Data on GaGeS4 by Materials Project

description: Ge(Ga)S4 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Ga3+ is bonded to four S+1.75- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.30 Å. Ge4+ is bonded to four S+1.75- atoms to form GeS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. There are six inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the second S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the fourth S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the fifth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the sixth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom.
DOI: 10.17188/1691375
title: Materials Data on Pr6Fe13Cu by Materials Project

description: Pr6Fe13Cu is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Cu atoms. There are a spread of Pr–Fe bond distances ranging from 2.95–3.31 Å. Both Pr–Cu bond lengths are 3.32 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Cu atom. There are a spread of Pr–Fe bond distances ranging from 3.08–3.26 Å. The Pr–Cu bond length is 3.21 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of corner and face-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.63 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted corner and face-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.60 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. The Fe–Fe bond length is 2.73 Å. Cu is bonded in a distorted q6 geometry to ten Pr atoms.
DOI: 10.17188/1691376
title: Materials Data on Mo3Ru3C2 by Materials Project

description: Mo3Ru3C2 is H-Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent C atoms. All Mo–Ru bond lengths are 2.76 Å. All Mo–C bond lengths are 2.09 Å. In the second Mo site, Mo is bonded to six equivalent C atoms to form edge-sharing MoC6 octahedra. All Mo–C bond lengths are 2.17 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to three equivalent Mo and nine Ru atoms to form RuMo3Ru9 cuboctahedra that share corners with nine equivalent RuMo3Ru9 cuboctahedra, corners with six equivalent CMo6 octahedra, edges with fifteen RuMo3Ru9 cuboctahedra, faces with twelve RuMo3Ru9 cuboctahedra, and a faceface with one CMo6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.72 Å) and six longer (2.91 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with six equivalent RuRu12 cuboctahedra, edges with eighteen RuMo3Ru9 cuboctahedra, and faces with eighteen RuMo3Ru9 cuboctahedra. All Ru–Ru bond lengths are 2.91 Å. C is bonded to six Mo atoms to form CMo6 octahedra that share corners with six equivalent RuMo3Ru9 cuboctahedra, corners with three equivalent CMo6 octahedra, edges with nine equivalent CMo6 octahedra, and a faceface with one RuMo3Ru9 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.15468/q8trtv
title: Historical note on the taxonomy of the genus Delphinium L. (Ranunculaceae) with an amended description of its floral morphology

description: This dataset contains the digitized treatments in Plazi based on the original journal article Espinosa, Felipe, Deroin, Thierry, Malécot, Valéry, Wang, Wei, Pinedo, Myreya, Nadot, Sophie, Jabbour, Florian (2021): Historical note on the taxonomy of the genus Delphinium L. (Ranunculaceae) with an amended description of its floral morphology. Adansonia (3) 43 (2): 1505-1510, DOI: 10.5252/adansonia2021v43a2
DOI: 10.17188/1691378
title: Materials Data on Co3Sn by Materials Project

description: Co3Sn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to five Co and four equivalent Sn atoms. There are four shorter (2.50 Å) and one longer (2.54 Å) Co–Co bond lengths. All Co–Sn bond lengths are 2.67 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to eight equivalent Co and two equivalent Sn atoms. Both Co–Sn bond lengths are 2.86 Å. Sn is bonded in a 8-coordinate geometry to ten Co atoms.
DOI: 10.17188/1691379
title: Materials Data on Li2CrFeO4 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: 10.17188/1691380
title: Materials Data on Li2TiO3 by Materials Project

description: Li2TiO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with five equivalent TiO6 octahedra, and edges with seven equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–O bond distances ranging from 2.00–2.22 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with ten equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Ti–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.
DOI: 10.17188/1691381
title: Materials Data on Fe6O5F7 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: 10.17188/1691383
title: Materials Data on Pm3Ho by Materials Project

description: HoPm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Pm atoms to form HoPm12 cuboctahedra that share corners with six equivalent HoPm12 cuboctahedra, corners with twelve equivalent PmPm8Ho4 cuboctahedra, edges with eighteen equivalent PmPm8Ho4 cuboctahedra, faces with eight equivalent HoPm12 cuboctahedra, and faces with twelve equivalent PmPm8Ho4 cuboctahedra. There are six shorter (3.63 Å) and six longer (3.65 Å) Ho–Pm bond lengths. Pm is bonded to four equivalent Ho and eight equivalent Pm atoms to form PmPm8Ho4 cuboctahedra that share corners with four equivalent HoPm12 cuboctahedra, corners with fourteen equivalent PmPm8Ho4 cuboctahedra, edges with six equivalent HoPm12 cuboctahedra, edges with twelve equivalent PmPm8Ho4 cuboctahedra, faces with four equivalent HoPm12 cuboctahedra, and faces with sixteen equivalent PmPm8Ho4 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.63–3.67 Å.
DOI: 10.17188/1691385
title: Materials Data on Na2Nd2PtO6 by Materials Project

description: Na2Nd2PtO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.93 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.65 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.86 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.61 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share a faceface with one NaO6 pentagonal pyramid. There are a spread of Pt–O bond distances ranging from 2.04–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, two Nd3+, and one Pt4+ atom to form distorted ONa3Nd2Pt octahedra that share corners with six ONa3Nd2Pt octahedra, edges with two ONa2Nd3Pt octahedra, and faces with two ONa3Nd2Pt octahedra. The corner-sharing octahedra tilt angles range from 4–65°. In the second O2- site, O2- is bonded to two Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted edge, corner, and face-sharing ONa2Nd3Pt octahedra. The corner-sharing octahedra tilt angles range from 13–56°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Na1+, three Nd3+, and one Pt4+ atom. In the fourth O2- site, O2- is bonded to two Na1+, three Nd3+, and one Pt4+ atom to form distorted ONa2Nd3Pt octahedra that share corners with five ONa3Nd2Pt octahedra, edges with three ONa3Nd2Pt octahedra, and faces with two ONa2Nd3Pt octahedra. The corner-sharing octahedra tilt angles range from 4–65°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Na1+, three Nd3+, and one Pt4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, two Nd3+, and one Pt4+ atom.