cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748078
title: Materials Data on NaBeSi3O8 by Materials Project

description: (Na2Be2Si6O15)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Na2Be2Si6O15 framework. In the Na2Be2Si6O15 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.56 Å) Na–O bond lengths. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. Be is bonded in a trigonal planar geometry to three O atoms. There are a spread of Be–O bond distances ranging from 1.52–1.55 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a trigonal planar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.56–1.60 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the third Si site, Si is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.54 Å) and one longer (1.61 Å) Si–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a linear geometry to two equivalent Be atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Be, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Na and one Si atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Si atoms.
DOI: 10.17188/1748079
title: Materials Data on Li4V3P8O29 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: 10.17188/1748080
title: Materials Data on Rb3Tm(PO4)2 by Materials Project

description: Rb3Tm(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are one shorter (2.77 Å) and six longer (2.99 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent TmO6 octahedra. All Rb–O bond lengths are 3.39 Å. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Tm–O bond lengths are 2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TmO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Tm3+, and one P5+ atom.
DOI: 10.17188/1748081
title: Materials Data on Cr3FeO6 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: 10.17188/1748083
title: Materials Data on Nd23Cd4Ir7 by Materials Project

description: Nd23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both Nd–Ir bond lengths are 2.89 Å. There are one shorter (3.65 Å) and one longer (3.67 Å) Nd–Cd bond lengths. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (2.96 Å) and one longer (3.00 Å) Nd–Ir bond lengths. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.85 Å) and one longer (2.89 Å) Nd–Ir bond lengths. Both Nd–Cd bond lengths are 3.64 Å. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.92 Å) and one longer (2.94 Å) Nd–Ir bond lengths. There are two shorter (3.56 Å) and one longer (3.59 Å) Nd–Cd bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both Nd–Ir bond lengths are 3.62 Å. The Nd–Cd bond length is 3.36 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Nd–Ir bond lengths are 2.93 Å. In the seventh Nd site, Nd is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.89 Å) and two longer (3.61 Å) Nd–Ir bond lengths. The Nd–Cd bond length is 3.40 Å. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.46 Å) and one longer (3.60 Å) Nd–Ir bond lengths. Both Nd–Cd bond lengths are 3.43 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Nd–Ir bond lengths are 2.91 Å. All Nd–Cd bond lengths are 3.57 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å. In the second Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.22 Å.
DOI: 10.17188/1748084
title: Materials Data on CaLaMn2O6 by Materials Project

description: CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.99 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 2.40–2.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.69 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.91 Å. There are three inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Mn–O bond distances ranging from 1.95–2.07 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are four shorter (1.97 Å) and two longer (2.05 Å) Mn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.50+ atoms.
DOI: 10.17188/1748087
title: Materials Data on RbFeP2O7 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: 10.17188/1748088
title: Materials Data on ZrAlRh by Materials Project

description: ZrRhAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Rh, and four equivalent Al atoms. There are one shorter (3.22 Å) and two longer (3.23 Å) Zr–Zr bond lengths. There are a spread of Zr–Rh bond distances ranging from 2.85–3.20 Å. There are two shorter (3.17 Å) and two longer (3.19 Å) Zr–Al bond lengths. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four Zr, seven Rh, and five Al atoms. The Zr–Zr bond length is 2.96 Å. There are a spread of Zr–Rh bond distances ranging from 3.03–3.07 Å. There are a spread of Zr–Al bond distances ranging from 3.05–3.18 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to six Zr and six Al atoms to form distorted RhZr6Al6 cuboctahedra that share corners with six RhZr6Al6 cuboctahedra and edges with six RhZr6Al2Rh4 cuboctahedra. There are a spread of Rh–Al bond distances ranging from 2.59–2.74 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to six Zr, four Rh, and two equivalent Al atoms. There are a spread of Rh–Rh bond distances ranging from 2.65–2.73 Å. Both Rh–Al bond lengths are 2.55 Å. In the third Rh site, Rh is bonded to six Zr, four equivalent Rh, and two equivalent Al atoms to form distorted RhZr6Al2Rh4 cuboctahedra that share corners with six RhZr6Al6 cuboctahedra and edges with six RhZr6Al2Rh4 cuboctahedra. Both Rh–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Zr, four Rh, and two equivalent Al atoms. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Zr, two equivalent Rh, and four Al atoms. There are one shorter (2.61 Å) and one longer (2.78 Å) Al–Al bond lengths.
DOI: 10.17188/1748090
title: Materials Data on HgPd5Se by Materials Project

description: Pd5HgSe crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Hg atoms to form PdHg4Pd8 cuboctahedra that share corners with four equivalent PdHg4Pd8 cuboctahedra, faces with four equivalent PdHg4Pd8 cuboctahedra, and faces with four equivalent HgPd12 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Hg bond lengths are 2.89 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Pd, two equivalent Hg, and two equivalent Se atoms. Both Pd–Hg bond lengths are 2.90 Å. Both Pd–Se bond lengths are 2.55 Å. Hg is bonded to twelve Pd atoms to form HgPd12 cuboctahedra that share corners with four equivalent HgPd12 cuboctahedra, faces with four equivalent PdHg4Pd8 cuboctahedra, and faces with four equivalent HgPd12 cuboctahedra. Se is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1748091
title: Materials Data on HoZnGe by Materials Project

description: HoZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Ge atoms. All Ho–Zn bond lengths are 2.92 Å. All Ho–Ge bond lengths are 3.25 Å. In the second Ho site, Ho is bonded to six equivalent Ge atoms to form distorted edge-sharing HoGe6 octahedra. All Ho–Ge bond lengths are 2.99 Å. Zn is bonded in a 3-coordinate geometry to three equivalent Ho and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.50 Å. Ge is bonded in a 6-coordinate geometry to six Ho and three equivalent Zn atoms.
DOI: 10.17188/1748093
title: Materials Data on LiNiBO3 by Materials Project

description: LiNiBO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four equivalent NiO5 trigonal bipyramids, edges with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent NiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.05–2.16 Å. Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with four equivalent LiO5 trigonal bipyramids, corners with four equivalent NiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.96–2.36 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one B3+ atom to form distorted corner-sharing OLiNi2B tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Ni2+, and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Ni2+, and one B3+ atom to form distorted corner-sharing OLi2NiB tetrahedra.
DOI: 10.17188/1748094
title: Materials Data on HfTl2PbSe4 by Materials Project

description: HfTl2PbSe4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with two equivalent HfSe6 octahedra, edges with four equivalent PbSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Hf–Se bond distances ranging from 2.66–2.76 Å. Tl1+ is bonded to six Se2- atoms to form distorted TlSe6 octahedra that share corners with three equivalent HfSe6 octahedra, corners with three equivalent PbSe6 octahedra, edges with three equivalent HfSe6 octahedra, edges with three equivalent PbSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Tl–Se bond distances ranging from 3.20–3.46 Å. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with two equivalent PbSe6 octahedra, edges with four equivalent HfSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are four shorter (3.08 Å) and two longer (3.09 Å) Pb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Hf4+, three equivalent Tl1+, and one Pb2+ atom. In the second Se2- site, Se2- is bonded to one Hf4+, three equivalent Tl1+, and two equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing SeHfTl3Pb2 octahedra. The corner-sharing octahedra tilt angles range from 11–12°.
DOI: 10.17188/1748095
title: Materials Data on Li2FeO2 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: 10.17188/1748096
title: Materials Data on MnOF 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: 10.17188/1748097
title: Materials Data on Mn4CoO8 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: 10.17188/1748098
title: Materials Data on Ta4AgS8 by Materials Project

description: Ta4AgS8 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Ta4AgS8 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the third Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. In the fourth Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–2.73 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.75+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the third S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form distorted corner-sharing STa3Ag trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.75+ and two equivalent Ag1+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms.
DOI: 10.17188/1748099
title: Materials Data on Lu3Ge13Ir4 by Materials Project

description: Lu3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Lu–Ir bond lengths are 3.19 Å. There are eight shorter (3.12 Å) and four longer (3.24 Å) Lu–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Lu, two equivalent Ir, and two Ge atoms. There are one shorter (2.61 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1748100
title: Materials Data on BaPb3 by Materials Project

description: BaPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Pb atoms to form a mixture of corner and face-sharing BaPb12 cuboctahedra. All Ba–Pb bond lengths are 3.65 Å. Pb is bonded in a square co-planar geometry to four equivalent Ba atoms.
DOI: 10.17188/1748101
title: Materials Data on Ni3(P2O7)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