cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699367
title: Materials Data on Ag2SnHgS4 by Materials Project

description: Ag2HgSnS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.55–2.61 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.58–2.66 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.45 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SAg2SnHg tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SAg2SnHg tetrahedra. In the third S2- site, S2- is bonded to two equivalent Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SAg2SnHg tetrahedra.
DOI: 10.17188/1699368
title: Materials Data on K2Te(WO4)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: 10.17188/1699371
title: Materials Data on Li3Fe4(OF3)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: 10.17188/1699372
title: Materials Data on Sc2CdRu by Materials Project

description: Sc2RuCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2RuCd ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Ru and one Cd atom. The Sc–Ru bond length is 2.16 Å. The Sc–Cd bond length is 3.17 Å. Ru is bonded in a linear geometry to two equivalent Sc atoms. Cd is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1699373
title: Materials Data on USNO9 by Materials Project

description: UNSO9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two UNSO9 clusters. U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.81–2.60 Å. N is bonded in a single-bond geometry to one S atom. The N–S bond length is 1.65 Å. S is bonded in a tetrahedral geometry to one N and three O atoms. There is two shorter (1.45 Å) and one longer (1.51 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.34 Å) O–O bond length. In the third O site, O is bonded in a bent 120 degrees geometry to one U and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a water-like geometry to two equivalent U atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1699374
title: Materials Data on NpAg3 by Materials Project

description: NpAg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Np is bonded to twelve equivalent Ag atoms to form a mixture of corner and face-sharing NpAg12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.25 Å) Np–Ag bond lengths. Ag is bonded in a 12-coordinate geometry to four equivalent Np and six equivalent Ag atoms. All Ag–Ag bond lengths are 2.98 Å.
DOI: 10.17188/1699375
title: Materials Data on FeHO2 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: 10.17188/1699376
title: Materials Data on Na2IrN2 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: 10.17188/1699378
title: Materials Data on Ba2NaCd by Materials Project

description: NaBa2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaBa2Cd ribbons oriented in the (0, 1, 0) direction. Na is bonded in a linear geometry to two equivalent Ba atoms. Both Na–Ba bond lengths are 3.91 Å. Ba is bonded in a linear geometry to one Na and one Cd atom. The Ba–Cd bond length is 3.49 Å. Cd is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1699379
title: Materials Data on NbFe by Materials Project

description: FeNb is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 10-coordinate geometry to seven Nb and nine equivalent Fe atoms. There are a spread of Nb–Nb bond distances ranging from 2.80–2.96 Å. There are three shorter (2.90 Å) and six longer (3.00 Å) Nb–Fe bond lengths. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Fe atoms. There are one shorter (2.72 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are a spread of Nb–Fe bond distances ranging from 2.76–2.93 Å. In the third Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Fe atoms. There are one shorter (2.64 Å) and six longer (3.14 Å) Nb–Nb bond lengths. All Nb–Fe bond lengths are 2.69 Å. In the fourth Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Fe atoms. All Nb–Nb bond lengths are 3.13 Å. All Nb–Fe bond lengths are 2.71 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Fe atoms. All Nb–Nb bond lengths are 2.84 Å. All Nb–Fe bond lengths are 2.82 Å. In the sixth Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Fe atoms. There are three shorter (2.78 Å) and three longer (2.83 Å) Nb–Fe bond lengths. In the seventh Nb site, Nb is bonded to six equivalent Nb and six equivalent Fe atoms to form distorted NbNb6Fe6 cuboctahedra that share corners with twelve equivalent FeNb8Fe4 cuboctahedra, edges with six equivalent NbNb6Fe6 cuboctahedra, and faces with eighteen equivalent FeNb8Fe4 cuboctahedra. All Nb–Fe bond lengths are 2.57 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to seven Nb and five Fe atoms to form FeNb7Fe5 cuboctahedra that share corners with fifteen FeNb7Fe5 cuboctahedra, edges with five FeNb8Fe4 cuboctahedra, and faces with thirteen FeNb7Fe5 cuboctahedra. There are one shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to eight Nb and four equivalent Fe atoms to form distorted FeNb8Fe4 cuboctahedra that share corners with two equivalent NbNb6Fe6 cuboctahedra, corners with thirteen FeNb7Fe5 cuboctahedra, edges with five FeNb8Fe4 cuboctahedra, faces with three equivalent NbNb6Fe6 cuboctahedra, and faces with ten equivalent FeNb8Fe4 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.52 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeNb7Fe5 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with eighteen equivalent FeNb7Fe5 cuboctahedra.
DOI: 10.17188/1699380
title: Materials Data on Gd3Lu2(GaO4)3 by Materials Project

description: Gd3Lu2Ga3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Lu–O bond lengths are 2.19 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.52 Å) Gd–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ga–O bond lengths are 1.88 Å. O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent Gd3+, and one Ga3+ atom.
DOI: 10.17188/1699381
title: Materials Data on Mn3SiN4 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: 10.17188/1699382
title: Materials Data on Hf4AlSi by Materials Project

description: Hf4AlSi is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to two equivalent Al and two equivalent Si atoms. Both Hf–Al bond lengths are 2.85 Å. Both Hf–Si bond lengths are 2.85 Å. Al is bonded in a distorted q6 geometry to eight equivalent Hf and two equivalent Si atoms. Both Al–Si bond lengths are 2.62 Å. Si is bonded in a distorted q6 geometry to eight equivalent Hf and two equivalent Al atoms.
DOI: 10.17188/1699383
title: Materials Data on Li4Cu2Ni5O12 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: 10.17188/1699385
title: Materials Data on Ir3Se by Materials Project

description: Ir3Se is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight Ir and four equivalent Se atoms to form distorted IrIr8Se4 cuboctahedra that share corners with twelve equivalent IrIr8Se4 cuboctahedra, edges with eight equivalent SeIr12 cuboctahedra, edges with sixteen IrIr8Se4 cuboctahedra, faces with four equivalent SeIr12 cuboctahedra, and faces with fourteen IrIr8Se4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.85 Å) Ir–Ir bond lengths. All Ir–Se bond lengths are 2.76 Å. In the second Ir site, Ir is bonded to eight equivalent Ir and four equivalent Se atoms to form IrIr8Se4 cuboctahedra that share corners with four equivalent IrIr8Se4 cuboctahedra, corners with eight equivalent SeIr12 cuboctahedra, edges with twenty-four IrIr8Se4 cuboctahedra, faces with six equivalent SeIr12 cuboctahedra, and faces with twelve IrIr8Se4 cuboctahedra. All Ir–Se bond lengths are 2.85 Å. Se is bonded to twelve Ir atoms to form SeIr12 cuboctahedra that share corners with four equivalent SeIr12 cuboctahedra, corners with eight equivalent IrIr8Se4 cuboctahedra, edges with eight equivalent SeIr12 cuboctahedra, edges with sixteen equivalent IrIr8Se4 cuboctahedra, faces with four equivalent SeIr12 cuboctahedra, and faces with fourteen IrIr8Se4 cuboctahedra.
DOI: 10.17188/1699386
title: Materials Data on TiB12 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: 10.17188/1699387
title: Materials Data on Rb2CoH12(SeO7)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: 10.17188/1699509
title: Materials Data on NaHf8(NCl)8 by Materials Project

description: NaHf8(NCl)8 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one NaHf8(NCl)8 sheet oriented in the (0, 0, 1) direction. Na is bonded to six Cl atoms to form edge-sharing NaCl6 octahedra. There are four shorter (2.75 Å) and two longer (2.77 Å) Na–Cl bond lengths. There are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four N and three Cl atoms. There are three shorter (2.13 Å) and one longer (2.19 Å) Hf–N bond lengths. There are one shorter (2.75 Å) and two longer (2.77 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four N and three Cl atoms. There are three shorter (2.13 Å) and one longer (2.19 Å) Hf–N bond lengths. There are one shorter (2.75 Å) and two longer (2.78 Å) Hf–Cl bond lengths. In the third Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are one shorter (2.10 Å) and three longer (2.11 Å) Hf–N bond lengths. There are one shorter (2.85 Å) and two longer (2.92 Å) Hf–Cl bond lengths. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are one shorter (2.11 Å) and three longer (2.12 Å) Hf–N bond lengths. There are two shorter (2.87 Å) and one longer (2.88 Å) Hf–Cl bond lengths. There are four inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with three equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one ClNa2Hf3 square pyramid, and edges with three NHf4 tetrahedra. In the second N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, edges with two equivalent ClNa2Hf3 square pyramids, and edges with three NHf4 tetrahedra. In the third N site, N is bonded to four Hf atoms to form NHf4 tetrahedra that share corners with two equivalent ClNa2Hf3 square pyramids, corners with six NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the fourth N site, N is bonded to four Hf atoms to form NHf4 tetrahedra that share a cornercorner with one ClNa2Hf3 square pyramid, corners with six NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with two equivalent ClNa2Hf3 square pyramids, corners with three NHf4 tetrahedra, corners with three equivalent NHf4 trigonal pyramids, edges with three equivalent ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Hf atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Hf atoms.
DOI: 10.17188/1699510
title: Materials Data on NaSbN2 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: 10.17188/1699512
title: Materials Data on RbSr2Br5 by Materials Project

description: RbSr2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.40–3.85 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.19–3.35 Å. In the second Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted edge-sharing SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.08–3.28 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Rb1+ and two equivalent Sr2+ atoms to form distorted BrRb2Sr2 tetrahedra that share corners with four equivalent BrRb2Sr3 square pyramids, corners with six BrRb2Sr2 tetrahedra, corners with two equivalent BrRb2Sr3 trigonal bipyramids, an edgeedge with one BrRb2Sr3 square pyramid, an edgeedge with one BrRb2Sr2 tetrahedra, and edges with two equivalent BrRb2Sr3 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sr2+ atoms. In the third Br1- site, Br1- is bonded to two equivalent Rb1+ and three Sr2+ atoms to form distorted BrRb2Sr3 trigonal bipyramids that share corners with four equivalent BrRb2Sr3 square pyramids, corners with four BrRb2Sr2 tetrahedra, corners with four equivalent BrRb2Sr3 trigonal bipyramids, an edgeedge with one BrRb2Sr3 square pyramid, edges with four BrSr4 tetrahedra, and a faceface with one BrRb2Sr3 square pyramid. In the fourth Br1- site, Br1- is bonded to two equivalent Rb1+ and three Sr2+ atoms to form distorted BrRb2Sr3 square pyramids that share corners with eight BrRb2Sr2 tetrahedra, corners with four equivalent BrRb2Sr3 trigonal bipyramids, edges with two equivalent BrRb2Sr3 square pyramids, edges with two BrRb2Sr2 tetrahedra, an edgeedge with one BrRb2Sr3 trigonal bipyramid, and a faceface with one BrRb2Sr3 trigonal bipyramid. In the fifth Br1- site, Br1- is bonded to four Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with four equivalent BrRb2Sr3 square pyramids, corners with six BrRb2Sr2 tetrahedra, corners with two equivalent BrRb2Sr3 trigonal bipyramids, an edgeedge with one BrRb2Sr3 square pyramid, an edgeedge with one BrSr4 tetrahedra, and edges with two equivalent BrRb2Sr3 trigonal bipyramids.
DOI: 10.17188/1699513
title: Materials Data on Co2AsO5 by Materials Project

description: Co2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent CoO5 trigonal bipyramids, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.28 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with four equivalent CoO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Co–O bond distances ranging from 1.92–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with four equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–68°. There is three shorter (1.72 Å) and one longer (1.76 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.50+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.50+ and one As5+ atom.
DOI: 10.17188/1699514
title: Materials Data on Ti2Co by Materials Project

description: Ti2Co crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six equivalent Co atoms. All Ti–Co bond lengths are 2.49 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to four equivalent Co atoms. There are two shorter (2.53 Å) and two longer (2.87 Å) Ti–Co bond lengths. Co is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1699515
title: Materials Data on ZrGaCu2 by Materials Project

description: ZrCu2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrCu2Ga ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Cu atoms. Both Zr–Cu bond lengths are 2.67 Å. Cu is bonded in a linear geometry to one Zr and one Ga atom. The Cu–Ga bond length is 2.46 Å. Ga is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1699516
title: Materials Data on SrO2 by Materials Project

description: SrO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded to eight O atoms to form distorted SrO8 hexagonal bipyramids that share corners with four equivalent SrO8 hexagonal bipyramids, corners with four equivalent OSr4O square pyramids, edges with six equivalent SrO8 hexagonal bipyramids, and faces with two equivalent SrO8 hexagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.81 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Sr and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded to four equivalent Sr and one O atom to form distorted OSr4O square pyramids that share corners with four equivalent SrO8 hexagonal bipyramids, corners with eight equivalent OSr4O square pyramids, and edges with two equivalent OSr4O square pyramids.
DOI: 10.17188/1699517
title: Materials Data on Li2MnP2O7 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: 10.17188/1699518
title: Materials Data on Nd2NiRuO6 by Materials Project

description: Nd2RuNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.76 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Ru–O bond distances ranging from 2.02–2.05 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Ni–O bond distances ranging from 2.05–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, one Ru4+, and one Ni2+ atom to form distorted corner-sharing ONd2NiRu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Ru4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Ru4+, and one Ni2+ atom.