cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262299
title: Materials Data on Ag3BiO3 by Materials Project

description: Ag3BiO3 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.53 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.73 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Ag–O bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Ag–O bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Ag–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.59 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag1+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAg2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two Ag1+ and two equivalent Bi3+ atoms to form corner-sharing OAg2Bi2 tetrahedra. In the third O2- site, O2- is bonded to two Ag1+ and two equivalent Bi3+ atoms to form distorted corner-sharing OAg2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag1+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAg2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ag1+ and one Bi3+ atom.
DOI: 10.17188/1262300
title: Materials Data on ThPbI6 by Materials Project

description: ThPbI6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Th4+ is bonded to six equivalent I1- atoms to form ThI6 octahedra that share corners with six equivalent PbI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Th–I bond lengths are 3.08 Å. Pb2+ is bonded to six equivalent I1- atoms to form PbI6 octahedra that share corners with six equivalent ThI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Pb–I bond lengths are 3.27 Å. I1- is bonded in a 2-coordinate geometry to one Th4+ and one Pb2+ atom.
DOI: 10.17188/1262301
title: Materials Data on CsCr5Se8 by Materials Project

description: CsCr5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.82 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.54 Å) and four longer (2.55 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.49–2.67 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Cr3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent Cr3+ atoms. In the fourth Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids.
DOI: 10.17188/1262302
title: Materials Data on Ca3CuIrO6 by Materials Project

description: Ca3IrCuO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. Ir5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.03 Å) Ir–O bond lengths. Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir5+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir5+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ir5+ atom.
DOI: 10.17188/1262323
title: Materials Data on UCr5P3 by Materials Project

description: UCr5P3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to two equivalent Cr and six P atoms. Both U–Cr bond lengths are 2.91 Å. There are four shorter (2.82 Å) and two longer (2.90 Å) U–P bond lengths. There are five inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.44–2.53 Å. In the second Cr site, Cr is bonded to four P atoms to form a mixture of distorted edge and corner-sharing CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.36–2.41 Å. In the third Cr site, Cr is bonded to four P atoms to form distorted CrP4 tetrahedra that share corners with ten CrP4 tetrahedra and edges with three CrU2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.31–2.40 Å. In the fourth Cr site, Cr is bonded to two equivalent U and four P atoms to form a mixture of distorted edge and corner-sharing CrU2P4 tetrahedra. All Cr–P bond lengths are 2.32 Å. In the fifth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.32–2.48 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Cr atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Cr atoms.
DOI: 10.17188/1262324
title: Materials Data on CsHoS2 by Materials Project

description: CsHoS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.48 Å. Ho3+ is bonded to six equivalent S2- atoms to form edge-sharing HoS6 octahedra. All Ho–S bond lengths are 2.78 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing SCs3Ho3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1262327
title: Materials Data on NbTe4Ir by Materials Project

description: NbIrTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two NbIrTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share edges with two equivalent IrTe6 octahedra and edges with four NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.67–2.94 Å. In the second Nb5+ site, Nb5+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share edges with two equivalent IrTe6 octahedra and edges with four NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.67–2.92 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent NbTe6 octahedra and edges with four IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.67–2.73 Å. In the second Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent NbTe6 octahedra and edges with four IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.67–2.74 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Ir3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Ir3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Ir3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Ir3+ atom.
DOI: 10.5281/zenodo.3755054
title: IODP Expedition 362 P-wave velocity caliper (section/discrete)

description: P-wave velocity data were measured on undisturbed section halves (JRSO-defined x-axis) and/or discrete cube and cylinder samples (x, y, or z-axis) using pairs of piezoelectric transducers mounted on a caliper system. Report includes P-wave velocity in x, y, and/or z-direction, caliper separation, traveltime between transucers, and first arrival picks.
DOI: 10.17188/1262328
title: Materials Data on Sr4V3O10 by Materials Project

description: Sr4V3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight VO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.77 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five VO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.95–1.99 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and four longer (1.95 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one V4+ atom to form a mixture of distorted edge and corner-sharing OSr5V octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent V4+ atoms.
DOI: 10.5281/zenodo.3755053
title: IODP Expedition 362 P-wave velocity caliper (section/discrete)

description: P-wave velocity data were measured on undisturbed section halves (JRSO-defined x-axis) and/or discrete cube and cylinder samples (x, y, or z-axis) using pairs of piezoelectric transducers mounted on a caliper system. Report includes P-wave velocity in x, y, and/or z-direction, caliper separation, traveltime between transucers, and first arrival picks.
DOI: 10.17188/1262329
title: Materials Data on ErCu(WO4)2 by Materials Project

description: ErCu(WO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Er–O bond distances ranging from 2.25–2.30 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent ErO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent ErO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. Cu1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one W6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two W6+ atoms.
DOI: 10.17188/1262331
title: Materials Data on DyCu(WO4)2 by Materials Project

description: DyCu(WO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Dy–O bond distances ranging from 2.28–2.32 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent DyO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent DyO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. Cu1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one W6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two W6+ atoms.
DOI: 10.17188/1262332
title: Materials Data on NaTiCuS3 by Materials Project

description: NaCuTiS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 2.87–3.19 Å. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one CuS4 tetrahedra, edges with four equivalent TiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.54 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one TiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cu–S bond distances ranging from 2.25–2.43 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and three equivalent Ti4+ atoms to form distorted edge-sharing SNa2Ti3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+, one Ti4+, and three equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+, two equivalent Ti4+, and one Cu1+ atom.
DOI: 10.5281/zenodo.3755056
title: IODP Expedition 362 P-wave velocity bayonet (section)

description: P-wave velocity data were measured on undisturbed section halves using pairs of piezoelectric transducers mounted in bayonets that are inserted into soft sediment along the JRSO-defined y-axis and/or z-axis. Report includes P-wave velocity in y and/or z direction, bayonet separation, traveltime between transducers, and first arrival picks.
DOI: 10.17188/1262343
title: Materials Data on NaZrCuSe3 by Materials Project

description: NaCuZrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.03–3.54 Å. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share a cornercorner with one CuSe4 tetrahedra, edges with four equivalent ZrSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.64–2.82 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one ZrSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, edges with two equivalent ZrSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cu–Se bond distances ranging from 2.44–2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and three equivalent Zr4+ atoms to form distorted edge-sharing SeNa2Zr3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Na1+, one Zr4+, and three equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Na1+, two equivalent Zr4+, and one Cu1+ atom.
DOI: 10.5281/zenodo.3755055
title: IODP Expedition 362 P-wave velocity bayonet (section)

description: P-wave velocity data were measured on undisturbed section halves using pairs of piezoelectric transducers mounted in bayonets that are inserted into soft sediment along the JRSO-defined y-axis and/or z-axis. Report includes P-wave velocity in y and/or z direction, bayonet separation, traveltime between transducers, and first arrival picks.
DOI: 10.17188/1262344
title: Materials Data on NaZrCuTe3 by Materials Project

description: NaCuZrTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.25–3.84 Å. Zr4+ is bonded to six Te2- atoms to form ZrTe6 octahedra that share a cornercorner with one CuTe4 tetrahedra, edges with four equivalent ZrTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are a spread of Zr–Te bond distances ranging from 2.82–3.05 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share a cornercorner with one ZrTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent ZrTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Cu–Te bond distances ranging from 2.63–2.72 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Na1+ and three equivalent Zr4+ atoms to form distorted edge-sharing TeNa2Zr3 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Na1+, one Zr4+, and three equivalent Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Na1+, two equivalent Zr4+, and one Cu1+ atom.