cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284522
title: Materials Data on Tl2SO3 by Materials Project

description: Tl2SO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Tl2SO3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.64–2.86 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.51–2.70 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.55 Å) and two longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and one S4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and one S4+ atom.
DOI: 10.17188/1284523
title: Materials Data on Li4WO5 by Materials Project

description: Li4WO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one WO6 octahedra, corners with five equivalent LiO6 octahedra, edges with three equivalent WO6 octahedra, and edges with nine equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with twelve equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.93–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Li1+ and one W6+ atom to form a mixture of edge and corner-sharing OLi5W octahedra. The corner-sharing octahedra tilt angles range from 1–18°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent W6+ atoms to form a mixture of edge and corner-sharing OLi4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1284525
title: Materials Data on Ga2FeO4 by Materials Project

description: FeGa2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.12 Å) and two longer (2.14 Å) Fe–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is two shorter (1.89 Å) and two longer (1.93 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.00 Å) and four longer (2.06 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe2+ and three Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe2+ and two Ga3+ atoms.
DOI: 10.17188/1284529
title: Materials Data on Li4Mo3O8 by Materials Project

description: Li4Mo3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent MoO6 octahedra. All Li–O bond lengths are 2.10 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MoO6 octahedra, edges with four equivalent MoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.18 Å) and four longer (2.30 Å) Li–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent MoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.05 Å) and two longer (2.17 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Mo4+ atoms to form OLi3Mo2 square pyramids that share corners with nine equivalent OLi3Mo2 square pyramids, edges with four equivalent OLi3Mo3 octahedra, and edges with four equivalent OLi3Mo2 square pyramids. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mo4+ atoms to form OLi3Mo3 octahedra that share corners with six equivalent OLi3Mo3 octahedra and edges with twelve equivalent OLi3Mo2 square pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1284530
title: Materials Data on SrLaMnMoO6 by Materials Project

description: (SrLa)(MnMo)O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.86 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.97 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Mo–O bond distances ranging from 1.96–2.06 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, one La3+, one Mo5+, and one Mn2+ atom to form distorted corner-sharing OSrLaMnMo tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mo5+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mo5+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mo5+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mo5+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded to one Sr2+, one La3+, one Mo5+, and one Mn2+ atom to form distorted corner-sharing OSrLaMnMo tetrahedra.
DOI: 10.17188/1284532
title: Materials Data on V2NO by Materials Project

description: V2ON is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to three equivalent N3- and three equivalent O2- atoms to form a mixture of edge and corner-sharing VN3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.09 Å) and two longer (2.19 Å) V–N bond lengths. There are two shorter (2.19 Å) and one longer (2.28 Å) V–O bond lengths. In the second V+2.50+ site, V+2.50+ is bonded to three equivalent N3- and three equivalent O2- atoms to form a mixture of edge and corner-sharing VN3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of V–N bond distances ranging from 2.11–2.20 Å. There are two shorter (2.19 Å) and one longer (2.31 Å) V–O bond lengths. N3- is bonded to six V+2.50+ atoms to form NV6 octahedra that share corners with two equivalent OV6 octahedra, corners with four equivalent NV6 octahedra, edges with four equivalent NV6 octahedra, and edges with eight equivalent OV6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. O2- is bonded to six V+2.50+ atoms to form OV6 octahedra that share corners with two equivalent NV6 octahedra, corners with four equivalent OV6 octahedra, edges with four equivalent OV6 octahedra, and edges with eight equivalent NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1284533
title: Materials Data on CaLaMnRuO6 by Materials Project

description: CaLaMnRuO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.82 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Mn–O bond distances ranging from 2.12–2.16 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one La3+, one Mn2+, and one Ru5+ atom to form distorted corner-sharing OCaLaMnRu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Mn2+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Mn2+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Mn2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Mn2+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded to one Ca2+, one La3+, one Mn2+, and one Ru5+ atom to form distorted corner-sharing OCaLaMnRu tetrahedra.
DOI: 10.17188/1284534
title: Materials Data on NaLa2Ti2MnO9 by Materials Project

description: NaLa2Ti2MnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.79 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent La3+, one Ti4+, and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one La3+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two La3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two La3+, one Ti4+, and one Mn3+ atom.
DOI: 10.17188/1284535
title: Materials Data on TiTlWO5F by Materials Project

description: TiWTlO5F crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ti4+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent TiO4F2 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There is two shorter (1.84 Å) and two longer (2.03 Å) Ti–O bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) Ti–F bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of W–O bond distances ranging from 1.85–2.03 Å. Tl1+ is bonded in a 3-coordinate geometry to eight O2- and one F1- atom. There are a spread of Tl–O bond distances ranging from 2.84–3.48 Å. The Tl–F bond length is 3.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+, one W6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one W6+, and two equivalent Tl1+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and one Tl1+ atom.
DOI: 10.17188/1284536
title: Materials Data on Mn(SbO3)2 by Materials Project

description: MnSb2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight SbO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Mn–O bond distances ranging from 2.05–2.18 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent SbO6 octahedra, corners with five equivalent MnO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Sb–O bond distances ranging from 1.93–2.14 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with six equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are four shorter (2.02 Å) and two longer (2.06 Å) Sb–O bond lengths. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with eight SbO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Sb–O bond distances ranging from 2.00–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Sb5+ atoms.
DOI: 10.17188/1284537
title: Materials Data on La2Mn3PbO9 by Materials Project

description: La2Mn3PbO9 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.78 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 21°. All Mn–O bond lengths are 2.00 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are three shorter (1.99 Å) and three longer (2.01 Å) Mn–O bond lengths. Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with six equivalent PbO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.56–3.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, two equivalent Mn+3.33+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+, two Mn+3.33+, and one Pb2+ atom.
DOI: 10.17188/1284538
title: Materials Data on NaCo2H3(SeO5)2 by Materials Project

description: Na(SeO2)2Co2HO4H2O2 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two hydrogen molecules; two hydrogen peroxide molecules; two Co2HO4 ribbons oriented in the (0, 1, 0) direction; and two Na(SeO2)2 ribbons oriented in the (0, 1, 0) direction. In each Co2HO4 ribbon, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.99 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one O2- atom. The O–O bond length is 1.48 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one O2- atom. In each Na(SeO2)2 ribbon, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (2.37 Å) Na–O bond lengths. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Se–O bond lengths are 1.65 Å. In the second Se6+ site, Se6+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Se–O bond lengths are 1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Se6+ atom.
DOI: 10.17188/1284539
title: Materials Data on BaLaMnRuO6 by Materials Project

description: BaLaMnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.16 Å. La3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.51 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Mn–O bond distances ranging from 2.12–2.17 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ru–O bond distances ranging from 1.96–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Mn2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Mn2+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Mn2+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Mn2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Mn2+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Mn2+, and one Ru5+ atom.