cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697929
title: Materials Data on V2NO by Materials Project

description: V2ON is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm 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 two equivalent N3- and four equivalent O2- atoms to form a mixture of corner and edge-sharing VN2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both V–N bond lengths are 2.21 Å. All V–O bond lengths are 2.18 Å. In the second V+2.50+ site, V+2.50+ is bonded to four equivalent N3- and two equivalent O2- atoms to form VN4O2 octahedra that share corners with six equivalent VN4O2 octahedra and edges with twelve VN2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–N bond lengths are 2.18 Å. Both V–O bond lengths are 2.21 Å. N3- is bonded to six V+2.50+ atoms to form NV6 octahedra that share corners with six equivalent NV6 octahedra, edges with four equivalent NV6 octahedra, and edges with eight equivalent OV6 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to six V+2.50+ atoms to form OV6 octahedra that share corners with six equivalent OV6 octahedra, edges with four equivalent OV6 octahedra, and edges with eight equivalent NV6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1697930
title: Materials Data on TiPbO3 by Materials Project

description: PbTiO3 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.38 Å. Pb2+ is bonded to five O2- atoms to form distorted edge-sharing PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.26–2.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and three equivalent Pb2+ atoms.
DOI: 10.17188/1697931
title: Materials Data on NaGd3Ti2(SbO7)2 by Materials Project

description: NaGd3Ti2(SbO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six GdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.67 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.23–2.58 Å. In the second Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four GdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.63 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 two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There is two shorter (1.95 Å) and four longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ti–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Gd3+ atoms to form ONaGd3 tetrahedra that share corners with six ONaGd3 tetrahedra and an edgeedge with one ONaGdSb2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to one Na1+, one Gd3+, and two equivalent Sb5+ atoms to form a mixture of distorted corner and edge-sharing ONaGdSb2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Gd3+, one Ti4+, and one Sb5+ atom.
DOI: 10.17188/1697932
title: Materials Data on Zr3C by Materials Project

description: Zr3C crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a distorted see-saw-like geometry to four equivalent C atoms. There are two shorter (2.83 Å) and two longer (2.95 Å) Zr–C bond lengths. C is bonded to twelve equivalent Zr atoms to form a mixture of face and corner-sharing CZr12 cuboctahedra.
DOI: 10.17188/1697933
title: Materials Data on LaCuPd by Materials Project

description: LaPdCu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Pd and six equivalent Cu atoms. There are one shorter (2.97 Å) and four longer (3.03 Å) La–Pd bond lengths. There are four shorter (3.28 Å) and two longer (3.32 Å) La–Cu bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Cu atoms. All Pd–Cu bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Cu atoms. All Pd–Cu bond lengths are 2.86 Å. Cu is bonded in a 12-coordinate geometry to six equivalent La and four Pd atoms.
DOI: 10.17188/1697935
title: Materials Data on Ga2RuPt by Materials Project

description: RuPtGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.66 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pt–Ga bond lengths are 2.66 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Pt atoms.
DOI: 10.17188/1697936
title: Materials Data on HfO2 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: 10.17188/1697937
title: Materials Data on TiMn3Ni2(PO4)6 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: 10.17188/1697938
title: Materials Data on NdCu(WO4)2 by Materials Project

description: NdCu(WO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Nd–O bond distances ranging from 2.39–2.41 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent NdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of W–O bond distances ranging from 1.81–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent NdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of W–O bond distances ranging from 1.81–2.20 Å. Cu1+ is bonded in a distorted linear geometry to three O2- atoms. There are two shorter (1.85 Å) and one longer (2.69 Å) Cu–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one W6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom.
DOI: 10.17188/1697939
title: Materials Data on NdCdNi4 by Materials Project

description: NdNi4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Cd atoms. All Nd–Ni bond lengths are 2.96 Å. All Nd–Cd bond lengths are 3.09 Å. Ni is bonded to three equivalent Nd, six equivalent Ni, and three equivalent Cd atoms to form a mixture of face, edge, and corner-sharing NiNd3Cd3Ni6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.55 Å) Ni–Ni bond lengths. All Ni–Cd bond lengths are 2.95 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Nd and twelve equivalent Ni atoms.
DOI: 10.17188/1697942
title: Materials Data on LaSiAg by Materials Project

description: LaAgSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All La–Si bond lengths are 3.31 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ag–Si bond lengths are 2.55 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent La3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1697943
title: Materials Data on Tm2Fe12P7 by Materials Project

description: Tm2Fe12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to twelve Fe and six equivalent P atoms. There are a spread of Tm–Fe bond distances ranging from 2.97–3.15 Å. All Tm–P bond lengths are 2.85 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to nine Fe and six equivalent P atoms. There are six shorter (2.95 Å) and three longer (3.07 Å) Tm–Fe bond lengths. All Tm–P bond lengths are 2.81 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three Tm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTm3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.23–2.28 Å. In the second Fe site, Fe is bonded to one Tm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTmP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.13–2.27 Å. In the third Fe site, Fe is bonded to three Tm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTm3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.30 Å. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.27–2.54 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Fe atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.
DOI: 10.17188/1697945
title: Materials Data on LiMn2(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: 10.17188/1697946
title: Materials Data on LiBe2Au by Materials Project

description: LiBe2Au crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiBe2Au ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Be atoms. Both Li–Be bond lengths are 2.56 Å. Be is bonded in a linear geometry to one Li and one Au atom. The Be–Au bond length is 2.25 Å. Au is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1697947
title: Materials Data on Zr2CuPt by Materials Project

description: Zr2PtCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2PtCu ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Pt and one Cu atom. The Zr–Pt bond length is 2.42 Å. The Zr–Cu bond length is 2.67 Å. Pt is bonded in a linear geometry to two equivalent Zr atoms. Cu is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1697948
title: Materials Data on Ba3Bi2RuO9 by Materials Project

description: Ba3RuBi2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.31 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.41 Å. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Ru–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Bi–O bond distances ranging from 2.24–2.37 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are two shorter (2.24 Å) and four longer (2.35 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are two shorter (2.13 Å) and four longer (2.16 Å) Bi–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Ru6+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Ru6+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ru6+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ru6+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ru6+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru6+, and one Bi3+ atom.
DOI: 10.17188/1697949
title: Materials Data on Li3Mn(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: 10.17188/1697950
title: Materials Data on V(FeSe2)2 by Materials Project

description: V(FeSe2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one V(FeSe2)2 ribbon oriented in the (1, 0, 0) direction. V2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of V–Se bond distances ranging from 2.29–2.36 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.26–2.43 Å. In the second Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.33–2.39 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one V2+ and one Fe3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Fe3+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to one V2+ and one Fe3+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one V2+ and two Fe3+ atoms.
DOI: 10.17188/1697951
title: Materials Data on In2CoSe4 by Materials Project

description: CoIn2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with twelve equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Co–Se bond lengths are 2.31 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent CoSe4 tetrahedra and edges with six equivalent InSe6 octahedra. All In–Se bond lengths are 2.81 Å. Se2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three equivalent In3+ atoms.
DOI: 10.17188/1697952
title: Materials Data on NiSb6Ru by Materials Project

description: RuNiSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ru4+ is bonded to six Sb1- atoms to form RuSb6 octahedra that share corners with two equivalent RuSb6 octahedra and corners with four equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four shorter (2.61 Å) and two longer (2.62 Å) Ru–Sb bond lengths. Ni2+ is bonded to six Sb1- atoms to form NiSb6 octahedra that share corners with two equivalent NiSb6 octahedra and corners with four equivalent RuSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ni–Sb bond distances ranging from 2.58–2.60 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 2-coordinate geometry to two equivalent Ru4+ and two equivalent Sb1- atoms. There are one shorter (2.91 Å) and one longer (3.01 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and two equivalent Sb1- atoms. In the third Sb1- site, Sb1- is bonded in a 2-coordinate geometry to one Ru4+, one Ni2+, and two equivalent Sb1- atoms. There are one shorter (2.92 Å) and one longer (3.01 Å) Sb–Sb bond lengths. In the fourth Sb1- site, Sb1- is bonded in a 2-coordinate geometry to one Ru4+, one Ni2+, and two equivalent Sb1- atoms. There are one shorter (2.91 Å) and one longer (3.01 Å) Sb–Sb bond lengths.
DOI: 10.17188/1697954
title: Materials Data on Tb2Cu2O5 by Materials Project

description: Tb2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–65°. There are a spread of Tb–O bond distances ranging from 2.25–2.34 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–65°. There are a spread of Tb–O bond distances ranging from 2.25–2.33 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, 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 1.94–2.01 Å. In the second Cu2+ site, 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 1.94–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+ and two Cu2+ atoms to form OTb2Cu2 trigonal pyramids that share corners with six OTb3Cu tetrahedra, corners with two equivalent OTb2Cu2 trigonal pyramids, an edgeedge with one OTb3Cu tetrahedra, and an edgeedge with one OTb2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Tb3+ and one Cu2+ atom to form OTb3Cu tetrahedra that share corners with six OTb3Cu tetrahedra, corners with six OTb2Cu2 trigonal pyramids, and an edgeedge with one OTb2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Tb3+ and two Cu2+ atoms to form distorted OTb2Cu2 trigonal pyramids that share corners with six OTb3Cu tetrahedra, corners with two equivalent OTb2Cu2 trigonal pyramids, an edgeedge with one OTb3Cu tetrahedra, and an edgeedge with one OTb2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Tb3+ and one Cu2+ atom to form OTb3Cu tetrahedra that share corners with six OTb3Cu tetrahedra, corners with six OTb2Cu2 trigonal pyramids, and an edgeedge with one OTb2Cu2 trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Tb3+ and two Cu2+ atoms.
DOI: 10.17188/1697955
title: Materials Data on Ba3(NbN2)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: 10.17188/1697956
title: Materials Data on Al(FeO2)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