cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752874
title: Materials Data on Y2Si3Rh by Materials Project

description: Y2RhSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve equivalent Si atoms to form YSi12 cuboctahedra that share edges with twelve equivalent YSi8Rh4 cuboctahedra and faces with eight YSi12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.09 Å) Y–Si bond lengths. In the second Y site, Y is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of edge and face-sharing YSi8Rh4 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.12 Å) Y–Rh bond lengths. There are four shorter (3.08 Å) and four longer (3.11 Å) Y–Si bond lengths. Rh is bonded in a 3-coordinate geometry to six equivalent Y and three equivalent Si atoms. All Rh–Si bond lengths are 2.37 Å. Si is bonded in a 1-coordinate geometry to six Y, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.36 Å.
DOI: 10.17188/1752875
title: Materials Data on Ce3Sb4Pt3 by Materials Project

description: Ce3Pt3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ce3+ is bonded in a 12-coordinate geometry to four equivalent Pt2- and eight equivalent Sb+0.75- atoms. All Ce–Pt bond lengths are 3.02 Å. There are four shorter (3.41 Å) and four longer (3.43 Å) Ce–Sb bond lengths. Pt2- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Sb+0.75- atoms. All Pt–Sb bond lengths are 2.76 Å. Sb+0.75- is bonded in a 9-coordinate geometry to six equivalent Ce3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1752876
title: Materials Data on KSbC6Br5 by Materials Project

description: KSbBr5(C)6 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of two benzene molecules and one KSbBr5 sheet oriented in the (0, 0, 1) direction. In the KSbBr5 sheet, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.46–3.75 Å. Sb3+ is bonded in a square pyramidal geometry to five Br1- atoms. There are a spread of Sb–Br bond distances ranging from 2.61–2.69 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing BrK4Sb square pyramids. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one K1+ and one Sb3+ atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to one K1+ and one Sb3+ atom.
DOI: 10.17188/1752877
title: Materials Data on Tb2CuIr by Materials Project

description: Tb2IrCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Cu atoms. All Tb–Ir bond lengths are 3.00 Å. All Tb–Cu bond lengths are 3.00 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1752878
title: Materials Data on Zn2As by Materials Project

description: Zn2As is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Zn is bonded in a linear geometry to two equivalent As atoms. Both Zn–As bond lengths are 2.42 Å. As is bonded to four equivalent Zn atoms to form corner-sharing AsZn4 tetrahedra.
DOI: 10.17188/1752880
title: Materials Data on Na9Ni11O20 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: 10.17188/1752882
title: Materials Data on Ti3Cu2P6WO24 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: 10.17188/1752883
title: Materials Data on NaCa3C2O7F3 by Materials Project

description: NaCa3C2O7F3 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to six O and two F atoms. There are a spread of Na–O bond distances ranging from 2.40–2.79 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–F bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.56–2.67 Å. There are two shorter (2.29 Å) and one longer (2.31 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.70 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.46 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.72 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.45 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Ca atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. There are three inequivalent F sites. In the first F site, F is bonded to one Na and three Ca atoms to form corner-sharing FNaCa3 trigonal pyramids. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the third F site, F is bonded to one Na and three Ca atoms to form corner-sharing FNaCa3 trigonal pyramids.
DOI: 10.17188/1752884
title: Materials Data on Ta(Si5W2)2 by Materials Project

description: Ta(W2Si5)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta5+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are eight shorter (2.67 Å) and two longer (2.69 Å) Ta–Si bond lengths. There are two inequivalent W+2.75+ sites. In the first W+2.75+ site, W+2.75+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are five shorter (2.63 Å) and five longer (2.65 Å) W–Si bond lengths. In the second W+2.75+ site, W+2.75+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are eight shorter (2.64 Å) and two longer (2.65 Å) W–Si bond lengths. There are five inequivalent Si+1.60- sites. In the first Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to four equivalent Ta5+, one W+2.75+, and five Si+1.60- atoms. There are four shorter (2.64 Å) and one longer (2.74 Å) Si–Si bond lengths. In the second Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five W+2.75+ and five Si+1.60- atoms. There are one shorter (2.62 Å) and four longer (2.65 Å) Si–Si bond lengths. In the third Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five equivalent W+2.75+ and five Si+1.60- atoms. There are one shorter (2.62 Å) and four longer (2.66 Å) Si–Si bond lengths. In the fourth Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five W+2.75+ and five Si+1.60- atoms. In the fifth Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to one Ta5+, four equivalent W+2.75+, and five Si+1.60- atoms.
DOI: 10.17188/1752885
title: Materials Data on Cs2FeF5 by Materials Project

description: Cs2FeF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.09–3.62 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–F bond distances ranging from 1.92–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a linear geometry to four Cs1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom.
DOI: 10.17188/1752886
title: Materials Data on Ta2VZn2O8 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: 10.17188/1752887
title: Materials Data on KTb(MoO4)2 by Materials Project

description: KTb(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.90 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.56 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Tb3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and one Mo6+ atom.
DOI: 10.17188/1752888
title: Materials Data on Cs5As5Se9 by Materials Project

description: Cs5As5Se9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–3.94 Å. There are three inequivalent As+2.60+ sites. In the first As+2.60+ site, As+2.60+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.35 Å) and two longer (2.48 Å) As–Se bond lengths. In the second As+2.60+ site, As+2.60+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.36 Å) and one longer (2.46 Å) As–Se bond lengths. In the third As+2.60+ site, As+2.60+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.33–2.50 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As+2.60+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As+2.60+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one As+2.60+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As+2.60+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As+2.60+ atom.
DOI: 10.17188/1752889
title: Materials Data on Ni2(CN2)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: 10.17188/1752890
title: Materials Data on Sr4Li3InGe6 by Materials Project

description: Li3Sr4InGe6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to one Sr, two equivalent In, and four Ge atoms to form distorted LiSrIn2Ge4 tetrahedra that share corners with three equivalent LiSrGe4 tetrahedra, edges with two equivalent LiSrIn2Ge4 tetrahedra, and a faceface with one LiSrGe4 tetrahedra. The Li–Sr bond length is 3.40 Å. Both Li–In bond lengths are 3.38 Å. There are a spread of Li–Ge bond distances ranging from 2.81–2.93 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to two equivalent Sr, one In, and four Ge atoms. Both Li–Sr bond lengths are 3.20 Å. The Li–In bond length is 2.90 Å. There are three shorter (2.77 Å) and one longer (2.82 Å) Li–Ge bond lengths. In the third Li site, Li is bonded to one Sr and four Ge atoms to form a mixture of distorted face and corner-sharing LiSrGe4 tetrahedra. The Li–Sr bond length is 3.25 Å. There are a spread of Li–Ge bond distances ranging from 2.75–2.81 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one In and six Ge atoms. The Sr–In bond length is 3.38 Å. There are a spread of Sr–Ge bond distances ranging from 3.26–3.38 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to four Li, two equivalent In, and seven Ge atoms. Both Sr–In bond lengths are 3.39 Å. There are a spread of Sr–Ge bond distances ranging from 3.27–3.67 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent In and nine Ge atoms. Both Sr–In bond lengths are 3.87 Å. There are a spread of Sr–Ge bond distances ranging from 3.32–3.47 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.29–3.48 Å. In is bonded in a 12-coordinate geometry to three Li, five Sr, and four Ge atoms. There are a spread of In–Ge bond distances ranging from 2.82–2.90 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Li, four Sr, and two equivalent In atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Li, three Sr, and one In atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms. The Ge–Ge bond length is 2.54 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Sr, one In, and two Ge atoms. The Ge–Ge bond length is 2.52 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms.
DOI: 10.17188/1752891
title: Materials Data on ScBr3 by Materials Project

description: ScBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two ScBr3 ribbons oriented in the (0, 0, 1) direction. Sc3+ is bonded to six equivalent Br1- atoms to form distorted face-sharing ScBr6 pentagonal pyramids. All Sc–Br bond lengths are 2.68 Å. Br1- is bonded in an L-shaped geometry to two equivalent Sc3+ atoms.
DOI: 10.17188/1752892
title: Materials Data on Gd3SbO7 by Materials Project

description: Gd3SbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.67 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Gd–O bond distances ranging from 2.24–2.52 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1752893
title: Materials Data on CaLaCrNiO6 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: 10.17188/1752894
title: Materials Data on Mg8Mn3O11 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: 10.17188/1752895
title: Materials Data on MnAlB2(PbO4)2 by Materials Project

description: MnAlB2(PbO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent AlO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.26 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent MnO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded to one Mn3+, one Al3+, and two equivalent Pb2+ atoms to form distorted corner-sharing OMnAlPb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one B3+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one B3+, and one Pb2+ atom.
DOI: 10.17188/1752896
title: Materials Data on Cs2NdN5O17 by Materials Project

description: Cs2NdN5O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.76 Å. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.59 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.47 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.31 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs, one Nd, and one N atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one N atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Cs, one N, and one O atom. The O–O bond length is 1.38 Å. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Nd, and one N atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Nd, and one O atom.
DOI: 10.17188/1752897
title: Materials Data on Li3NiPCO7 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: 10.17188/1752898
title: Materials Data on Nd3Bi(Ru2O7)2 by Materials Project

description: Nd3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.58 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ru–O bond lengths are 2.03 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. All Ru–O bond lengths are 2.02 Å. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent NdO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.26 Å) and six longer (2.57 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Nd3+ and one Bi3+ atom to form a mixture of edge and corner-sharing ONd3Bi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent Ru4+, and one Bi3+ atom.