cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290560
title: Materials Data on Cu(TeO3)4 by Materials Project

description: Cu(TeO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.54 Å. There are four inequivalent Te+5.50+ sites. In the first Te+5.50+ site, Te+5.50+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Te–O bond distances ranging from 1.95–2.05 Å. In the second Te+5.50+ site, Te+5.50+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Te–O bond distances ranging from 1.94–2.06 Å. In the third Te+5.50+ site, Te+5.50+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Te–O bond distances ranging from 1.96–2.03 Å. In the fourth Te+5.50+ site, Te+5.50+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Te–O bond distances ranging from 1.94–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te+5.50+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.50+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Te+5.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Te+5.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Te+5.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and two Te+5.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Cu2+ and two Te+5.50+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.50+ atoms.
DOI: 10.17188/1290561
title: Materials Data on LaMgI5 by Materials Project

description: MgLaI5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two MgLaI5 sheets oriented in the (0, 1, 0) direction. Mg2+ is bonded to six I1- atoms to form edge-sharing MgI6 octahedra. There are two shorter (2.94 Å) and four longer (2.96 Å) Mg–I bond lengths. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.17–3.52 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one La3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms.
DOI: 10.17188/1290562
title: Materials Data on SrLu2O4 by Materials Project

description: SrLu2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.01 Å. Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Lu–O bond distances ranging from 2.15–2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Lu3+ atoms to form distorted OSr2Lu4 octahedra that share corners with two equivalent OSr2Lu4 octahedra, corners with eight equivalent OSr2Lu3 trigonal bipyramids, edges with two equivalent OSr2Lu4 octahedra, edges with four equivalent OSr2Lu2 tetrahedra, and edges with six equivalent OSr2Lu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Lu3+ atoms to form distorted OSr2Lu2 tetrahedra that share corners with two equivalent OSr2Lu2 tetrahedra, corners with ten equivalent OSr2Lu3 trigonal bipyramids, edges with four equivalent OSr2Lu4 octahedra, and edges with two equivalent OSr2Lu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form distorted OSr2Lu3 trigonal bipyramids that share corners with four equivalent OSr2Lu4 octahedra, corners with five equivalent OSr2Lu2 tetrahedra, corners with two equivalent OSr2Lu3 trigonal bipyramids, edges with three equivalent OSr2Lu4 octahedra, an edgeedge with one OSr2Lu2 tetrahedra, and edges with five equivalent OSr2Lu3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–42°.
DOI: 10.17188/1290563
title: Materials Data on LiNdTi2O6 by Materials Project

description: LiNdTi2O6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Li1+ is bonded to eight O2- atoms to form distorted LiO8 hexagonal bipyramids that share corners with four equivalent LiO8 hexagonal bipyramids, edges with four equivalent LiO8 hexagonal bipyramids, and edges with eight equivalent TiO6 octahedra. There are four shorter (2.52 Å) and four longer (2.69 Å) Li–O bond lengths. Nd3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.69 Å) Nd–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with four equivalent LiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Li1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nd3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1290564
title: Materials Data on TiO2 by Materials Project

description: TiO2 is beta Vanadium nitride-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.96 Å) and three longer (2.01 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1290565
title: Materials Data on Sm3NbO7 by Materials Project

description: Sm3NbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two equivalent NbO6 octahedra, and edges with three equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Sm–O bond distances ranging from 2.28–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.96 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the fifth O2- site, O2- is bonded to three Sm3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSm3Nb tetrahedra.
DOI: 10.17188/1290566
title: Materials Data on Ta3(OF)5 by Materials Project

description: Ta3(OF)5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Ta3(OF)5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and two longer (2.01 Å) Ta–O bond length. Both Ta–F bond lengths are 1.97 Å. In the second Ta5+ site, Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.94 Å) and two longer (1.97 Å) Ta–O bond length. There is one shorter (1.91 Å) and two longer (2.01 Å) Ta–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1290568
title: Materials Data on ErTa3O9 by Materials Project

description: ErTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.50 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Ta–O bond distances ranging from 1.86–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1290569
title: Materials Data on La2ZnO4 by Materials Project

description: ZnOLa2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form edge-sharing LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.43–2.51 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.94 Å. Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.91 Å) Zn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Zn2+ atom. In the third O2- site, O2- is bonded to three La3+ and one Zn2+ atom to form distorted OLa3Zn tetrahedra that share corners with eight OLa4 tetrahedra and edges with two equivalent OLa3Zn tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Zn2+ atom to form a mixture of edge and corner-sharing OLa3Zn tetrahedra.
DOI: 10.17188/1290570
title: Materials Data on InPO4 by Materials Project

description: InPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are two shorter (2.10 Å) and four longer (2.25 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one P5+ atom.
DOI: 10.17188/1290571
title: Materials Data on Ba2SrI6 by Materials Project

description: Ba2SrI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six equivalent SrI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are two shorter (3.47 Å) and four longer (3.48 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six BaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ba–I bond distances ranging from 3.47–3.49 Å. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight BaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Sr–I bond distances ranging from 3.30–3.33 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom.
DOI: 10.17188/1290572
title: Materials Data on Li4NbO4 by Materials Project

description: Li4NbO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent NbO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent NbO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. Nb4+ is bonded to four O2- atoms to form distorted NbO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.97 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Nb4+ atom to form corner-sharing OLi4Nb trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Nb4+ atom.
DOI: 10.17188/1290573
title: Materials Data on DyAlO3 by Materials Project

description: DyAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.62 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There is four shorter (1.92 Å) and two longer (1.94 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Al3+ atoms to form distorted corner-sharing ODy2Al2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1290574
title: Materials Data on NbO2F by Materials Project

description: NbO2F is High-temperature superconductor-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Nb–O bond distances ranging from 1.91–2.03 Å. There are one shorter (2.05 Å) and one longer (2.09 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Nb–O bond distances ranging from 1.88–2.08 Å. There are one shorter (2.00 Å) and one longer (2.15 Å) Nb–F bond lengths. In the third Nb5+ site, Nb5+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.84–2.01 Å. There are one shorter (2.16 Å) and one longer (2.25 Å) Nb–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two Nb5+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1290575
title: Materials Data on Li3BiO3 by Materials Project

description: Li3BiO3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Li1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiO5 square pyramids. There are one shorter (1.90 Å) and four longer (2.27 Å) Li–O bond lengths. Bi3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.08 Å. O2- is bonded to five equivalent Li1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLi5Bi octahedra. The corner-sharing octahedral tilt angles are 19°.
DOI: 10.17188/1290577
title: Materials Data on NbRhO4 by Materials Project

description: RhNbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent RhO6 octahedra, and edges with two equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent RhO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Rh–O bond distances ranging from 2.00–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Rh3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Rh3+ atoms.