cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676461
title: Materials Data on NbAlV2 by Materials Project

description: NbV2Al crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to four equivalent Nb, two equivalent V, and two equivalent Al atoms. All Nb–Nb bond lengths are 2.73 Å. Both Nb–V bond lengths are 2.81 Å. Both Nb–Al bond lengths are 2.84 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 8-coordinate geometry to two equivalent Nb and six V atoms. There are two shorter (2.49 Å) and four longer (2.73 Å) V–V bond lengths. In the second V site, V is bonded in a 8-coordinate geometry to six V and two equivalent Al atoms. All V–V bond lengths are 2.73 Å. Both V–Al bond lengths are 2.65 Å. Al is bonded in a distorted body-centered cubic geometry to two equivalent Nb, two equivalent V, and four equivalent Al atoms. All Al–Al bond lengths are 2.73 Å.
DOI: 10.17188/1676462
title: Materials Data on NiMo2P by Materials Project

description: Mo2NiP crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two equivalent Ni, and four P atoms. Both Mo–Mo bond lengths are 2.76 Å. Both Mo–Ni bond lengths are 2.71 Å. There are a spread of Mo–P bond distances ranging from 2.45–2.57 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to three Mo, six Ni, and three P atoms. There are one shorter (2.66 Å) and two longer (2.77 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.75–2.94 Å. There are one shorter (2.60 Å) and two longer (2.62 Å) Mo–P bond lengths. In the third Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two Ni, and four P atoms. There are one shorter (2.93 Å) and one longer (2.94 Å) Mo–Mo bond lengths. There are one shorter (2.62 Å) and one longer (2.64 Å) Mo–Ni bond lengths. There are a spread of Mo–P bond distances ranging from 2.51–2.53 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two equivalent Ni, and four P atoms. Both Mo–Mo bond lengths are 2.75 Å. Both Mo–Ni bond lengths are 2.73 Å. There are a spread of Mo–P bond distances ranging from 2.45–2.58 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six Mo, four Ni, and four P atoms. The Mo–Mo bond length is 2.77 Å. There are a spread of Mo–Ni bond distances ranging from 2.67–2.74 Å. There are a spread of Mo–P bond distances ranging from 2.47–2.91 Å. In the sixth Mo site, Mo is bonded in a 12-coordinate geometry to three Mo, six Ni, and three P atoms. There are a spread of Mo–Ni bond distances ranging from 2.73–2.94 Å. There are two shorter (2.60 Å) and one longer (2.61 Å) Mo–P bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to seven Mo and two P atoms. There are one shorter (2.19 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 2-coordinate geometry to seven Mo and two P atoms. There are one shorter (2.20 Å) and one longer (2.27 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to seven Mo and two equivalent Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to seven Mo and two equivalent Ni atoms. In the third P site, P is bonded in a 2-coordinate geometry to eight Mo and two Ni atoms.
DOI: 10.17188/1676463
title: Materials Data on EuWO3 by Materials Project

description: EuWO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. All Eu–O bond lengths are 2.90 Å. W3+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.05 Å. O2- is bonded to four equivalent Eu3+ and two equivalent W3+ atoms to form a mixture of distorted corner, edge, and face-sharing OEu4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1676466
title: Materials Data on TbSbPd by Materials Project

description: TbPdSb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to four equivalent Pd and two equivalent Sb atoms. There are a spread of Tb–Pd bond distances ranging from 2.84–3.14 Å. Both Tb–Sb bond lengths are 3.23 Å. Pd is bonded in a 7-coordinate geometry to four equivalent Tb and three equivalent Sb atoms. There are two shorter (2.65 Å) and one longer (2.80 Å) Pd–Sb bond lengths. Sb is bonded in a 12-coordinate geometry to two equivalent Tb and three equivalent Pd atoms.
DOI: 10.17188/1676467
title: Materials Data on CCl3 by Materials Project

description: CCl3 is Ammonia-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight chloroform molecules. C3+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. All C–Cl bond lengths are 1.78 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C3+ atom.
DOI: 10.17188/1676469
title: Materials Data on AlTlSiO4 by Materials Project

description: TlAlSiO4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.64 Å) and two longer (2.69 Å) Tl–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1676470
title: Materials Data on CeMg by Materials Project

description: CeMg is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with eight equivalent CeCe4Mg8 cuboctahedra, corners with ten equivalent MgCe8Mg4 cuboctahedra, edges with six equivalent MgCe8Mg4 cuboctahedra, edges with twelve equivalent CeCe4Mg8 cuboctahedra, faces with eight equivalent CeCe4Mg8 cuboctahedra, and faces with twelve equivalent MgCe8Mg4 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.37–3.55 Å. Ce is bonded to eight equivalent Mg and four equivalent Ce atoms to form CeCe4Mg8 cuboctahedra that share corners with eight equivalent MgCe8Mg4 cuboctahedra, corners with ten equivalent CeCe4Mg8 cuboctahedra, edges with six equivalent CeCe4Mg8 cuboctahedra, edges with twelve equivalent MgCe8Mg4 cuboctahedra, faces with eight equivalent MgCe8Mg4 cuboctahedra, and faces with twelve equivalent CeCe4Mg8 cuboctahedra. There are two shorter (2.96 Å) and two longer (3.16 Å) Ce–Ce bond lengths.
DOI: 10.17188/1676471
title: Materials Data on Co2C2O7 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: 10.17188/1676472
title: Materials Data on InP3Pb2O11 by Materials Project

description: Pb2InP3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.26 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.80 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, two Pb2+, and one P5+ atom.
DOI: 10.17188/1676473
title: Materials Data on Er(MnGa)6 by Materials Project

description: Er(MnGa)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eight Mn and twelve Ga atoms. There are four shorter (3.12 Å) and four longer (3.35 Å) Er–Mn bond lengths. There are eight shorter (3.31 Å) and four longer (3.42 Å) Er–Ga bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Er, four equivalent Mn, and four equivalent Ga atoms. All Mn–Mn bond lengths are 2.71 Å. All Mn–Ga bond lengths are 2.46 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to one Er, three Mn, and six Ga atoms. The Mn–Mn bond length is 2.69 Å. There are a spread of Mn–Ga bond distances ranging from 2.53–2.68 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Er, four equivalent Mn, and six Ga atoms to form a mixture of distorted face and corner-sharing GaEr2Mn4Ga6 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.63 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, six Mn, and two equivalent Ga atoms.
DOI: 10.17188/1676474
title: Materials Data on HfCrCuS4 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: 10.17188/1676476
title: Materials Data on MoOF4 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: 10.17188/1676478
title: Materials Data on NaAl(MoO4)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: 10.17188/1676479
title: Materials Data on YFeB4 by Materials Project

description: YFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Y–B bond distances ranging from 2.58–2.70 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.19–2.28 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Y3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.67 Å) and two longer (1.72 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Fe3+, and three B+1.50- atoms. Both B–B bond lengths are 1.79 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Fe3+, and three B+1.50- atoms.
DOI: 10.17188/1676480
title: Materials Data on Na6Al3Fe3(TeO6)4 by Materials Project

description: Na6Fe3Al3(TeO6)4 is Esseneite-derived structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. Fe3+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Fe–O bond lengths are 1.88 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Al–O bond lengths are 1.80 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Fe3+, and one Te6+ atom.
DOI: 10.17188/1676481
title: Materials Data on Te(NCl3)2 by Materials Project

description: N2TeCl6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four TeCl6 clusters. In each TeCl6 cluster, Te4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Te–Cl bond lengths are 2.37 Å. Cl1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1676484
title: Materials Data on Na3Nd(AsO4)2 by Materials Project

description: Na3Nd(AsO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are one shorter (2.16 Å) and six longer (2.96 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.91 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All Nd–O bond lengths are 2.32 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NdO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.67 Å) and three longer (1.73 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Nd3+, and one As5+ atom.
DOI: 10.17188/1676485
title: Materials Data on KP2(HO2)3 by Materials Project

description: KP2(HO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.06 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.27 Å) H–O bond length. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. In the third H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom.
DOI: 10.17188/1676486
title: Materials Data on CsMoN2 by Materials Project

description: CsMoN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent Cs1+ and ten N3- atoms. Both Cs–Cs bond lengths are 3.80 Å. There are a spread of Cs–N bond distances ranging from 3.49–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Cs1+ and twelve N3- atoms. Both Cs–Cs bond lengths are 3.79 Å. There are a spread of Cs–N bond distances ranging from 3.46–3.82 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. All Mo–N bond lengths are 1.90 Å. In the second Mo5+ site, Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. All Mo–N bond lengths are 1.90 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Mo5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Mo5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Mo5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two equivalent Mo5+ atoms.
DOI: 10.17188/1676487
title: Materials Data on Sr2La2TlNi2O9 by Materials Project

description: Tl(La2Sr2)Ni2O9 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.79 Å. Ni+3.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ni–O bond distances ranging from 1.93–2.26 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.11–3.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Ni+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl1+ atoms to form distorted OSr2Tl4 octahedra that share corners with twelve OSr2La2Ni2 octahedra and edges with twelve OSr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the third O2- site, O2- is bonded to five equivalent La3+ and one Ni+3.50+ atom to form distorted OLa5Ni octahedra that share corners with seventeen OSr2La2Ni2 octahedra, edges with eight equivalent OLa5Ni octahedra, and faces with four equivalent OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–50°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one Ni+3.50+, and one Tl1+ atom to form distorted OSr4TlNi octahedra that share corners with fourteen OSr2La2Ni2 octahedra, edges with eight OSr2Tl4 octahedra, and faces with four equivalent OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–54°.