cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750258
title: Materials Data on SrLa3Mn3CrO12 by Materials Project

description: SrLa3CrMn3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.07 Å. There are three inequivalent La3+ sites. In the first 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 2.42–2.76 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 2.45–2.83 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 2.42–2.83 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent MnO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–23°. There is three shorter (1.94 Å) and three longer (2.00 Å) Mn–O bond length. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–22°. There is three shorter (1.95 Å) and three longer (1.99 Å) Mn–O bond length. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are three shorter (2.03 Å) and three longer (2.06 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two La3+, and two Mn+2.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr6+, and one Mn+2.33+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr6+, and one Mn+2.33+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+2.33+ atoms.
DOI: 10.17188/1750259
title: Materials Data on FeN2Cl5O by Materials Project

description: FeN2OCl5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeN2OCl5 clusters. Fe3+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Fe–O bond length is 1.85 Å. There are a spread of Fe–Cl bond distances ranging from 2.23–2.39 Å. N2+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.48 Å. O2- is bonded in a distorted single-bond geometry to one Fe3+ and three Cl1- atoms. There are two shorter (2.31 Å) and one longer (2.56 Å) O–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent N2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Fe3+ and one O2- atom.
DOI: 10.17188/1750260
title: Materials Data on Ti2MnTc by Materials Project

description: Ti2TcMn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Tc and four equivalent Mn atoms. All Ti–Tc bond lengths are 2.65 Å. All Ti–Mn bond lengths are 2.65 Å. Tc is bonded in a distorted body-centered cubic geometry to eight equivalent Ti and six equivalent Mn atoms. All Tc–Mn bond lengths are 3.06 Å. Mn is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Tc atoms.
DOI: 10.17188/1750261
title: Materials Data on Ba6Lu2(WO6)3 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: 10.17188/1750262
title: Materials Data on TbSbMo2O9 by Materials Project

description: TbMo2SbO9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.46 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.42 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.31 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Mo6+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Sb3+ atom.
DOI: 10.17188/1750263
title: Materials Data on Sm4MgRu by Materials Project

description: MgSm4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Sm bond distances ranging from 3.39–3.63 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Ru atoms. There are two shorter (3.57 Å) and eight longer (3.70 Å) Sm–Sm bond lengths. Both Sm–Ru bond lengths are 3.57 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Ru atoms. Both Sm–Ru bond lengths are 2.82 Å. In the third Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Ru atoms. All Sm–Ru bond lengths are 2.88 Å. Ru is bonded in a 6-coordinate geometry to nine Sm atoms.
DOI: 10.17188/1750264
title: Materials Data on Nb2O3 by Materials Project

description: Nb2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Nb–O bond distances ranging from 2.09–2.25 Å. In the second Nb3+ site, Nb3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Nb–O bond distances ranging from 2.06–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Nb3+ atoms. In the second O2- site, O2- is bonded to five Nb3+ atoms to form distorted edge-sharing ONb5 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb3+ atoms.
DOI: 10.17188/1750265
title: Materials Data on ZrTaFe4 by Materials Project

description: ZrTaFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ta, and twelve Fe atoms. All Zr–Zr bond lengths are 3.03 Å. The Zr–Ta bond length is 3.01 Å. There are nine shorter (2.89 Å) and three longer (2.94 Å) Zr–Fe bond lengths. Ta is bonded in a 12-coordinate geometry to one Zr, three equivalent Ta, and twelve Fe atoms. All Ta–Ta bond lengths are 2.98 Å. There are three shorter (2.78 Å) and nine longer (2.87 Å) Ta–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Ta3Fe6 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the second Fe site, Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Ta3Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Ta, and six Fe atoms to form FeZr3Ta3Fe6 cuboctahedra that share corners with eighteen FeTa6Fe6 cuboctahedra, edges with six equivalent FeZr3Ta3Fe6 cuboctahedra, and faces with eighteen FeTa6Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Fe–Fe bond lengths.
DOI: 10.17188/1750266
title: Materials Data on Li4Fe2(PO4)3 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: 10.17188/1750268
title: Materials Data on MgMn2O4 by Materials Project

description: MgMn2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.74 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Mn–O bond distances ranging from 1.94–2.10 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO5 trigonal bipyramids and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Mn3+ atoms to form distorted OMg2Mn3 trigonal pyramids that share corners with four equivalent OMg2Mn2 tetrahedra, corners with four equivalent OMg2Mn3 trigonal pyramids, and edges with two equivalent OMg2Mn2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn3+ atoms to form OMg2Mn2 tetrahedra that share corners with two equivalent OMg2Mn2 tetrahedra, corners with four equivalent OMg2Mn3 trigonal pyramids, an edgeedge with one OMg2Mn2 tetrahedra, and edges with two equivalent OMg2Mn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and three Mn3+ atoms.
DOI: 10.17188/1750269
title: Materials Data on Ta2Co(ReSe4)2 by Materials Project

description: TaReCoSe4TaSe2ReSe2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReCoSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the TaReCoSe4 sheet, Ta4+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent CoSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent CoSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.52 Å) and three longer (2.59 Å) Re–Se bond lengths. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent CoSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.37 Å) and three longer (2.49 Å) Co–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Ta4+ and three equivalent Co2+ atoms to form distorted edge-sharing SeTa3Co3 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1750270
title: Materials Data on CaCoAsHO5 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: 10.17188/1750271
title: Materials Data on V3(O2F)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
DOI: 10.17188/1750272
title: Materials Data on Ba3Ho by Materials Project

description: Ba3Ho is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Ho atoms to form BaBa8Ho4 cuboctahedra that share corners with twelve equivalent BaBa8Ho4 cuboctahedra, edges with eight equivalent HoBa12 cuboctahedra, edges with sixteen BaBa8Ho4 cuboctahedra, faces with four equivalent HoBa12 cuboctahedra, and faces with fourteen BaBa8Ho4 cuboctahedra. There are four shorter (4.17 Å) and four longer (4.19 Å) Ba–Ba bond lengths. All Ba–Ho bond lengths are 4.19 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Ho atoms to form BaBa8Ho4 cuboctahedra that share corners with four equivalent BaBa8Ho4 cuboctahedra, corners with eight equivalent HoBa12 cuboctahedra, edges with twenty-four BaBa8Ho4 cuboctahedra, faces with six equivalent HoBa12 cuboctahedra, and faces with twelve BaBa8Ho4 cuboctahedra. All Ba–Ho bond lengths are 4.17 Å. Ho is bonded to twelve Ba atoms to form HoBa12 cuboctahedra that share corners with four equivalent HoBa12 cuboctahedra, corners with eight equivalent BaBa8Ho4 cuboctahedra, edges with eight equivalent HoBa12 cuboctahedra, edges with sixteen equivalent BaBa8Ho4 cuboctahedra, faces with four equivalent HoBa12 cuboctahedra, and faces with fourteen BaBa8Ho4 cuboctahedra.
DOI: 10.17188/1750273
title: Materials Data on CaH6C6(BrO4)2 by Materials Project

description: CaC4H4O7(BrC)2H2O crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight bromomethane molecules, four water molecules, and two CaC4H4O7 clusters. In each CaC4H4O7 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.66 Å. There are two inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C+1.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C+1.67+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ca2+ atom.
DOI: 10.17188/1750274
title: Materials Data on Na3MnO3 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: 10.17188/1750275
title: Materials Data on EuTm2O4 by Materials Project

description: Tm2EuO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Tm–O bond distances ranging from 2.19–2.33 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Tm–O bond distances ranging from 2.22–2.31 Å. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.57–2.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent Eu2+ atoms. In the second O2- site, O2- is bonded to three equivalent Tm3+ and two equivalent Eu2+ atoms to form a mixture of distorted corner and edge-sharing OEu2Tm3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent Eu2+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Tm3+ and two equivalent Eu2+ atoms to form a mixture of distorted corner and edge-sharing OEu2Tm3 square pyramids.
DOI: 10.17188/1750276
title: Materials Data on VN3Cl5 by Materials Project

description: VNCl5N2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules and four VNCl5 clusters. In each VNCl5 cluster, V5+ is bonded in a trigonal bipyramidal geometry to one N and four Cl1- atoms. The V–N bond length is 1.80 Å. There are a spread of V–Cl bond distances ranging from 2.16–2.26 Å. N is bonded in a 1-coordinate geometry to one V5+ and one Cl1- atom. The N–Cl bond length is 1.59 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one N atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1750277
title: Materials Data on La3Cu3Sb4 by Materials Project

description: Cu3La3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent Sb3- atoms. There are four shorter (3.38 Å) and four longer (3.46 Å) La–Sb bond lengths. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.75 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent La3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1750278
title: Materials Data on Co(NiO2)4 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: 10.17188/1750279
title: Materials Data on Li2ScTl by Materials Project

description: Li2ScTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2ScTl ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Sc and one Tl atom. The Li–Sc bond length is 3.39 Å. The Li–Tl bond length is 3.17 Å. Sc is bonded in a linear geometry to two equivalent Li atoms. Tl is bonded in a linear geometry to two equivalent Li atoms.