cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206859
title: Materials Data on ZnAgAs by Materials Project

description: AgZnAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent As3- atoms to form AgAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, corners with twelve equivalent AgAs4 tetrahedra, and edges with six equivalent ZnAs4 tetrahedra. All Ag–As bond lengths are 2.70 Å. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent AgAs4 tetrahedra, corners with twelve equivalent ZnAs4 tetrahedra, and edges with six equivalent AgAs4 tetrahedra. All Zn–As bond lengths are 2.70 Å. As3- is bonded in a body-centered cubic geometry to four equivalent Ag1+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1206860
title: Materials Data on TmSnAu by Materials Project

description: TmAuSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded to four equivalent Au and six equivalent Sn atoms to form a mixture of distorted face and corner-sharing TmSn6Au4 tetrahedra. All Tm–Au bond lengths are 2.89 Å. All Tm–Sn bond lengths are 3.34 Å. Au is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Sn atoms. All Au–Sn bond lengths are 2.89 Å. Sn is bonded in a 4-coordinate geometry to six equivalent Tm and four equivalent Au atoms.
DOI: 10.17188/1206861
title: Materials Data on CaTi2O4 by Materials Project

description: CaTi2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Ca2+ and four equivalent Ti3+ atoms.
DOI: 10.17188/1206862
title: Materials Data on FeSiRu2 by Materials Project

description: Ru2FeSi 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 four equivalent Fe and four equivalent Si atoms. All Ru–Fe bond lengths are 2.56 Å. All Ru–Si bond lengths are 2.56 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1206863
title: Materials Data on LaB2Rh3 by Materials Project

description: LaRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to two equivalent La, twelve equivalent Rh, and six equivalent B atoms. Both La–La bond lengths are 3.14 Å. All La–Rh bond lengths are 3.18 Å. All La–B bond lengths are 3.20 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent La and four equivalent B atoms. All Rh–B bond lengths are 2.24 Å. B is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Rh atoms.
DOI: 10.17188/1206864
title: Materials Data on LiMn3O4 by Materials Project

description: LiMn3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.15 Å) and four longer (2.28 Å) Li–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 six equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mn–O bond distances ranging from 2.12–2.30 Å. 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 equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 2.07–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four Mn+2.33+ atoms to form a mixture of corner and edge-sharing OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Mn+2.33+ atoms to form OLiMn5 octahedra that share corners with six equivalent OLiMn5 octahedra and edges with twelve OLi2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1206865
title: Materials Data on Cd(CN)2 by Materials Project

description: Cd(CN)2 is Tungsten structured and crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of two Cd(CN)2 clusters. Cd2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Cd–N bond lengths are 2.23 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Cd2+ and one C2+ atom.
DOI: 10.17188/1206866
title: Materials Data on PrAlO3 by Materials Project

description: PrAlO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent O2- atoms to form distorted PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.44–2.96 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. All Al–O bond lengths are 1.92 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Pr3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1206867
title: Materials Data on NaAsSe2 by Materials Project

description: NaAsSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent AsSe6 octahedra, corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent AsSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.81 Å) and two longer (3.17 Å) Na–Se bond lengths. As3+ is bonded to six equivalent Se2- atoms to form AsSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent AsSe6 octahedra, edges with four equivalent AsSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.71 Å) and four longer (2.81 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent As3+ atoms to form a mixture of edge and corner-sharing SeNa3As3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent As3+ atoms to form a mixture of edge and corner-sharing SeNa3As3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.71 Å) and two longer (2.81 Å) Se–As bond lengths. In the third Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent As3+ atoms to form a mixture of edge and corner-sharing SeNa3As3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.71 Å) and two longer (2.81 Å) Se–As bond lengths.
DOI: 10.17188/1206868
title: Materials Data on SmB2Ru3 by Materials Project

description: SmRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to two equivalent Sm, twelve equivalent Ru, and six equivalent B atoms. Both Sm–Sm bond lengths are 3.04 Å. All Sm–Ru bond lengths are 3.16 Å. All Sm–B bond lengths are 3.20 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Sm and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ru atoms.
DOI: 10.17188/1206869
title: Materials Data on NaAsO2 by Materials Project

description: NaAsO2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaAsO2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and one As3+ atom.
DOI: 10.17188/1206870
title: Materials Data on SrNd5S8 by Materials Project

description: SrNd5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Sr2+ is bonded to eight S2- atoms to form distorted SrS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.95 Å) and four longer (3.14 Å) Sr–S bond lengths. There are two inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded to eight S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with two equivalent SrS8 hexagonal bipyramids, corners with six NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with two equivalent SrS8 hexagonal bipyramids, and faces with six NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.87–3.09 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded to eight S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent SrS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.89 Å) and four longer (3.06 Å) Nd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Sr2+ and five Nd+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SSrNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second S2- site, S2- is bonded to one Sr2+ and five Nd+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SSrNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1206871
title: Materials Data on TiO2 by Materials Project

description: TiO2 is beta Vanadium nitride-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1206872
title: Materials Data on ZrNi2Sb by Materials Project

description: ZrNi2Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight equivalent Ni and six equivalent Sb atoms. There are six shorter (2.76 Å) and two longer (2.87 Å) Zr–Ni bond lengths. All Zr–Sb bond lengths are 3.21 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Zr, one Ni, and three equivalent Sb atoms. The Ni–Ni bond length is 2.56 Å. All Ni–Sb bond lengths are 2.57 Å. Sb is bonded to six equivalent Zr and six equivalent Ni atoms to form a mixture of distorted corner and face-sharing SbZr6Ni6 cuboctahedra.
DOI: 10.17188/1206874
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.51 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1206875
title: Materials Data on La2Ni5B4 by Materials Project

description: La2Ni5B4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to five B3- atoms. There are a spread of La–B bond distances ranging from 2.89–2.97 Å. There are two inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.21 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded in a linear geometry to two equivalent B3- atoms. Both Ni–B bond lengths are 2.08 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent La3+, four equivalent Ni+1.20+, and two B3- atoms. There is one shorter (1.68 Å) and one longer (1.74 Å) B–B bond length. In the second B3- site, B3- is bonded in a 6-coordinate geometry to two equivalent La3+, five Ni+1.20+, and one B3- atom.
DOI: 10.17188/1206877
title: Materials Data on Na(Pr2Se3)4 by Materials Project

description: Na(Pr2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na is bonded to eight Se atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent PrSe8 hexagonal bipyramids, edges with four equivalent PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are four shorter (3.05 Å) and four longer (3.29 Å) Na–Se bond lengths. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.25 Å. In the second Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.22 Å. In the third Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, faces with two equivalent NaSe8 hexagonal bipyramids, and faces with six PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.25 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to one Na and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeNaPr5 octahedra. The corner-sharing octahedra tilt angles range from 14–52°. In the second Se site, Se is bonded to one Na and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeNaPr5 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. In the third Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°.
DOI: 10.17188/1206879
title: Materials Data on Zn(FeO2)2 by Materials Project

description: ZnFe2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.94 Å) and one longer (1.99 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (1.99 Å) and one longer (2.02 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Zn2+ atoms.
DOI: 10.17188/1206880
title: Materials Data on Ho2CdS4 by Materials Project

description: CdHo2S4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with four equivalent HoS6 octahedra, edges with four equivalent HoS6 octahedra, and edges with four equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.71 Å) and four longer (2.75 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two equivalent CdS6 octahedra, corners with four equivalent HoS6 octahedra, edges with four equivalent HoS6 octahedra, and edges with four equivalent CdS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.68 Å) and four longer (2.75 Å) Ho–S bond lengths. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent HoS6 octahedra, corners with four equivalent CdS6 octahedra, and edges with eight HoS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.75 Å) and two longer (2.82 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to three Ho3+ and one Cd2+ atom. In the second S2- site, S2- is bonded to three Ho3+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SHo3Cd2 square pyramids.
DOI: 10.17188/1206881
title: Materials Data on LaCuO3 by Materials Project

description: LaCuO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.44 Å) and six longer (2.74 Å) La–O bond lengths. Cu3+ is bonded to six equivalent O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Cu–O bond lengths are 1.98 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cu3+ atoms.