cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754473
title: Materials Data on K2Sn(S2O7)3 by Materials Project

description: K2Sn(S2O7)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.11 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.84 Å) and three longer (2.87 Å) K–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Sn–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms.
DOI: 10.17188/1754474
title: Materials Data on Al3Ir by Materials Project

description: IrAl3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve equivalent Al atoms to form face-sharing IrAl12 cuboctahedra. All Ir–Al bond lengths are 2.66 Å. In the second Ir site, Ir is bonded to twelve equivalent Al atoms to form a mixture of distorted face and edge-sharing IrAl12 cuboctahedra. There are four shorter (2.66 Å) and eight longer (2.81 Å) Ir–Al bond lengths. Al is bonded in a 4-coordinate geometry to four Ir and seven equivalent Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.87 Å.
DOI: 10.17188/1754475
title: Materials Data on Na2InAsF6 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: 10.17188/1754476
title: Materials Data on Li3CuB3O7 by Materials Project

description: Li3CuB3O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.39 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.45 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded to four Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded to four Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids.
DOI: 10.17188/1754477
title: Materials Data on Pr3Lu by Materials Project

description: LuPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Pr atoms to form LuPr12 cuboctahedra that share corners with six equivalent LuPr12 cuboctahedra, corners with twelve equivalent PrPr8Lu4 cuboctahedra, edges with eighteen equivalent PrPr8Lu4 cuboctahedra, faces with eight equivalent LuPr12 cuboctahedra, and faces with twelve equivalent PrPr8Lu4 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.67 Å) Lu–Pr bond lengths. Pr is bonded to four equivalent Lu and eight equivalent Pr atoms to form PrPr8Lu4 cuboctahedra that share corners with four equivalent LuPr12 cuboctahedra, corners with fourteen equivalent PrPr8Lu4 cuboctahedra, edges with six equivalent LuPr12 cuboctahedra, edges with twelve equivalent PrPr8Lu4 cuboctahedra, faces with four equivalent LuPr12 cuboctahedra, and faces with sixteen equivalent PrPr8Lu4 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.63–3.72 Å.
DOI: 10.17188/1754478
title: Materials Data on LiNpRh2 by Materials Project

description: LiNpRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Li–Rh bond lengths are 2.78 Å. Np is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Np–Rh bond lengths are 2.78 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Np atoms.
DOI: 10.17188/1754479
title: Materials Data on EuFe4(CuO4)3 by Materials Project

description: EuFe4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share faces with eight equivalent FeO6 octahedra. All Eu–O bond lengths are 2.65 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–O bond lengths are 2.03 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.88 Å. O2- is bonded in a 3-coordinate geometry to one Eu3+, two equivalent Fe3+, and one Cu3+ atom.
DOI: 10.17188/1754480
title: Materials Data on Tb(MnAl)6 by Materials Project

description: Tb(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to twelve Mn and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.32 Å) Tb–Mn bond lengths. There are a spread of Tb–Al bond distances ranging from 2.91–3.06 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Tb, four Mn, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing MnTb2Mn4Al6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.53 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.52–2.64 Å. In the second Mn site, Mn is bonded to two equivalent Tb, four equivalent Mn, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing MnTb2Mn4Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.61–2.67 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, six Mn, and three Al atoms. There are one shorter (2.70 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tb, six Mn, and three Al atoms. There are one shorter (2.77 Å) and two longer (3.01 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, six Mn, and four Al atoms.
DOI: 10.17188/1754481
title: Materials Data on Sr3CaV4O12 by Materials Project

description: Sr3CaV4O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight VO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.76 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent CaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight VO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with two equivalent CaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.73–2.75 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (1.95 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.92–1.96 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All V–O bond lengths are 1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two V4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two V4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent V4+ atoms.
DOI: 10.17188/1754482
title: Materials Data on Mg2TlIn by Materials Project

description: Mg2TlIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2TlIn ribbons oriented in the (0, 1, 0) direction. Mg is bonded in a linear geometry to one Tl and one In atom. The Mg–Tl bond length is 3.21 Å. The Mg–In bond length is 3.11 Å. Tl is bonded in a linear geometry to two equivalent Mg atoms. In is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1754484
title: Materials Data on Si7CN10 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: 10.17188/1754485
title: Materials Data on V9Te8 by Materials Project

description: V9Te8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent V sites. In the first V site, V is bonded in a 11-coordinate geometry to seven V and four Te atoms. There are a spread of V–V bond distances ranging from 2.47–2.97 Å. There are a spread of V–Te bond distances ranging from 2.73–2.83 Å. In the second V site, V is bonded in a 9-coordinate geometry to five V and four Te atoms. There are a spread of V–V bond distances ranging from 2.46–2.74 Å. There are a spread of V–Te bond distances ranging from 2.74–2.80 Å. In the third V site, V is bonded in a 5-coordinate geometry to three V and five Te atoms. The V–V bond length is 2.61 Å. There are a spread of V–Te bond distances ranging from 2.72–2.82 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to three V and five Te atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) V–V bond lengths. There are a spread of V–Te bond distances ranging from 2.71–2.79 Å. In the fifth V site, V is bonded in a distorted square pyramidal geometry to three V and five Te atoms. The V–V bond length is 2.82 Å. There are a spread of V–Te bond distances ranging from 2.70–2.76 Å. In the sixth V site, V is bonded in a 5-coordinate geometry to three V and five Te atoms. There are one shorter (2.49 Å) and one longer (2.51 Å) V–V bond lengths. There are a spread of V–Te bond distances ranging from 2.77–2.85 Å. In the seventh V site, V is bonded in a 9-coordinate geometry to four V and five Te atoms. There are a spread of V–Te bond distances ranging from 2.77–3.00 Å. In the eighth V site, V is bonded in a 5-coordinate geometry to four V and five Te atoms. There are a spread of V–Te bond distances ranging from 2.72–2.87 Å. In the ninth V site, V is bonded in a 5-coordinate geometry to four V and five Te atoms. There are a spread of V–Te bond distances ranging from 2.74–3.04 Å. There are eight inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the second Te site, Te is bonded in a 6-coordinate geometry to six V atoms. In the third Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the fourth Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the fifth Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the sixth Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the seventh Te site, Te is bonded in a 6-coordinate geometry to six V atoms. In the eighth Te site, Te is bonded in a 6-coordinate geometry to six V atoms.
DOI: 10.17188/1754486
title: Materials Data on Dy2HfS5 by Materials Project

description: Dy2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.81–2.97 Å. Hf4+ is bonded to seven S2- atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.51–2.69 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Dy3+ and two equivalent Hf4+ atoms to form distorted SDy2Hf2 tetrahedra that share corners with four equivalent SDy4Hf square pyramids, corners with six equivalent SDy2Hf2 tetrahedra, corners with four SDy4Hf trigonal bipyramids, an edgeedge with one SDy4Hf square pyramid, an edgeedge with one SDy2Hf2 tetrahedra, and edges with four SDy4Hf trigonal bipyramids. In the second S2- site, S2- is bonded to four equivalent Dy3+ and one Hf4+ atom to form distorted SDy4Hf trigonal bipyramids that share corners with five equivalent SDy4Hf square pyramids, corners with four equivalent SDy2Hf2 tetrahedra, corners with five SDy4Hf trigonal bipyramids, edges with two equivalent SDy4Hf square pyramids, edges with four equivalent SDy2Hf2 tetrahedra, and edges with four equivalent SDy4Hf trigonal bipyramids. In the third S2- site, S2- is bonded to four equivalent Dy3+ and one Hf4+ atom to form SDy4Hf square pyramids that share corners with eight equivalent SDy2Hf2 tetrahedra, corners with nine SDy4Hf trigonal bipyramids, edges with two equivalent SDy4Hf square pyramids, edges with two equivalent SDy2Hf2 tetrahedra, edges with three SDy4Hf trigonal bipyramids, and a faceface with one SDy4Hf trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Dy3+ and one Hf4+ atom to form distorted SDy4Hf trigonal bipyramids that share corners with four equivalent SDy4Hf square pyramids, corners with four equivalent SDy2Hf2 tetrahedra, corners with five SDy4Hf trigonal bipyramids, an edgeedge with one SDy4Hf square pyramid, edges with four equivalent SDy2Hf2 tetrahedra, edges with four equivalent SDy4Hf trigonal bipyramids, and a faceface with one SDy4Hf square pyramid.
DOI: 10.17188/1754488
title: Materials Data on NaMn2Mo2H3O10 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: 10.17188/1754489
title: Materials Data on Pr2Nb2S7O30 by Materials Project

description: Pr2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.54 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.19 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pr4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Pr4+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one S6+ atom.
DOI: 10.17188/1754490
title: Materials Data on K2NaGaF6 by Materials Project

description: K2NaGaF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent GaF6 octahedra. All K–F bond lengths are 2.98 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.28 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.93 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Ga3+ atom.
DOI: 10.17188/1754491
title: Materials Data on NaFeF4 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