cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698730
title: Materials Data on PmEr3 by Materials Project

description: Er3Pm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Pm atoms to form ErPm4Er8 cuboctahedra that share corners with twelve equivalent ErPm4Er8 cuboctahedra, edges with eight equivalent PmEr12 cuboctahedra, edges with sixteen ErPm4Er8 cuboctahedra, faces with four equivalent PmEr12 cuboctahedra, and faces with fourteen ErPm4Er8 cuboctahedra. All Er–Er bond lengths are 3.55 Å. All Er–Pm bond lengths are 3.55 Å. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Pm atoms to form ErPm4Er8 cuboctahedra that share corners with four equivalent ErPm4Er8 cuboctahedra, corners with eight equivalent PmEr12 cuboctahedra, edges with twenty-four ErPm4Er8 cuboctahedra, faces with six equivalent PmEr12 cuboctahedra, and faces with twelve ErPm4Er8 cuboctahedra. All Er–Pm bond lengths are 3.55 Å. Pm is bonded to twelve Er atoms to form PmEr12 cuboctahedra that share corners with four equivalent PmEr12 cuboctahedra, corners with eight equivalent ErPm4Er8 cuboctahedra, edges with eight equivalent PmEr12 cuboctahedra, edges with sixteen equivalent ErPm4Er8 cuboctahedra, faces with four equivalent PmEr12 cuboctahedra, and faces with fourteen ErPm4Er8 cuboctahedra.
DOI: 10.17188/1698731
title: Materials Data on Si(H3C)2 by Materials Project

description: Si(CH3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four dimethylsilane molecules; two silane, methyl- molecules; four silicon molecules; and ten trimethylsilyl radical molecules.
DOI: 10.17188/1698732
title: Materials Data on Li2Ti3MnO8 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: 10.17188/1698733
title: Materials Data on Sr2TlZn by Materials Project

description: Sr2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All Sr–Zn bond lengths are 3.49 Å. All Sr–Tl bond lengths are 3.49 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1698734
title: Materials Data on V3SiP5O19 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: 10.17188/1698735
title: Materials Data on NaZnN by Materials Project

description: NaZnN crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are one shorter (2.53 Å) and three longer (2.69 Å) Na–N bond lengths. Zn2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Zn–N bond lengths are 2.00 Å. N3- is bonded in a 7-coordinate geometry to four equivalent Na1+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1698736
title: Materials Data on SiPb7(ClO4)2 by Materials Project

description: (PbO)4Pb3Si(O2Cl)2 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Pb3Si(O2Cl)2 sheets oriented in the (0, 1, 0) direction and two PbO sheets oriented in the (0, 1, 0) direction. In each Pb3Si(O2Cl)2 sheet, there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.51 Å. There are two shorter (3.09 Å) and two longer (3.13 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded to four equivalent O2- atoms to form distorted PbO4 trigonal pyramids that share corners with four equivalent SiClO4 square pyramids. All Pb–O bond lengths are 2.51 Å. Si4+ is bonded to four equivalent O2- and one Cl1- atom to form distorted SiClO4 square pyramids that share corners with four equivalent PbO4 trigonal pyramids. All Si–O bond lengths are 1.74 Å. The Si–Cl bond length is 2.56 Å. O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Pb2+ and one Si4+ atom. In each PbO sheet, there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.37 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.37 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra.
DOI: 10.17188/1698737
title: Materials Data on BaSrI4 by Materials Project

description: BaSrI4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.47–4.18 Å. Sr2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Sr–I bond distances ranging from 3.28–3.55 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form distorted corner-sharing IBa2Sr2 tetrahedra.
DOI: 10.17188/1698738
title: Materials Data on CoN6(ClO)2 by Materials Project

description: CoNCl2(N2)2NO2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; eight nitrogen molecules; and four CoNCl2 clusters. In each CoNCl2 cluster, Co2+ is bonded in a trigonal planar geometry to one N+0.67+ and two equivalent Cl1- atoms. The Co–N bond length is 1.77 Å. Both Co–Cl bond lengths are 2.10 Å. N+0.67+ is bonded in a distorted single-bond geometry to one Co2+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1698739
title: Materials Data on Na4Al3Si3NO12 by Materials Project

description: Na4Al3Si3NO12 crystallizes in the cubic P-43n space group. The structure is three-dimensional. Na1+ is bonded to one N1- and three equivalent O2- atoms to form distorted NaNO3 tetrahedra that share corners with three equivalent NaNO3 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The Na–N bond length is 2.64 Å. All Na–O bond lengths are 2.36 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent NaNO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NaNO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. N1- is bonded in a tetrahedral geometry to four equivalent Na1+ atoms. O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1698740
title: Materials Data on Mn3O5F 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: 10.17188/1698741
title: Materials Data on ScZnPt by Materials Project

description: ScPtZn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to five equivalent Pt and six equivalent Zn atoms. There are a spread of Sc–Pt bond distances ranging from 2.78–2.86 Å. There are two shorter (3.00 Å) and four longer (3.18 Å) Sc–Zn bond lengths. Pt is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Zn atoms. All Pt–Zn bond lengths are 2.69 Å. Zn is bonded to six equivalent Sc, four equivalent Pt, and two equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnSc6Zn2Pt4 cuboctahedra. Both Zn–Zn bond lengths are 2.65 Å.
DOI: 10.17188/1698742
title: Materials Data on Eu3P4 by Materials Project

description: Eu3P4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to eight P+1.50- atoms to form EuP8 hexagonal bipyramids that share corners with four equivalent EuP8 hexagonal bipyramids, corners with four equivalent PEu6P pentagonal bipyramids, and edges with two equivalent EuP8 hexagonal bipyramids. There are a spread of Eu–P bond distances ranging from 2.99–3.14 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight P+1.50- atoms. There are a spread of Eu–P bond distances ranging from 3.02–3.12 Å. There are two inequivalent P+1.50- sites. In the first P+1.50- site, P+1.50- is bonded to six Eu2+ and one P+1.50- atom to form distorted PEu6P pentagonal bipyramids that share corners with two equivalent EuP8 hexagonal bipyramids, corners with six equivalent PEu6P pentagonal bipyramids, and edges with six equivalent PEu6P pentagonal bipyramids. The P–P bond length is 2.26 Å. In the second P+1.50- site, P+1.50- is bonded in a 8-coordinate geometry to six Eu2+ and two P+1.50- atoms. The P–P bond length is 2.37 Å.
DOI: 10.17188/1698743
title: Materials Data on Na2LaSiO5 by Materials Project

description: Na2LaSiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–3.03 Å. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.45–2.61 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to four equivalent Na and two equivalent La atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na, two equivalent La, and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to four equivalent Na, one La, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to four equivalent Na, one La, and one Si atom.
DOI: 10.17188/1698744
title: Materials Data on Rb3NiF6 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: 10.17188/1698745
title: Materials Data on Cs2LiTaI6 by Materials Project

description: Cs2LiTaI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent LiI6 octahedra, and faces with four equivalent TaI6 octahedra. All Cs–I bond lengths are 4.16 Å. Li1+ is bonded to six equivalent I1- atoms to form LiI6 octahedra that share corners with six equivalent TaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–I bond lengths are 3.03 Å. Ta3+ is bonded to six equivalent I1- atoms to form TaI6 octahedra that share corners with six equivalent LiI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–I bond lengths are 2.85 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Ta3+ atom.
DOI: 10.17188/1698746
title: Materials Data on Na3Ca by Materials Project

description: Na3Ca is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Ca atoms to form NaNa8Ca4 cuboctahedra that share corners with four equivalent CaNa12 cuboctahedra, corners with fourteen NaNa8Ca4 cuboctahedra, edges with six equivalent CaNa12 cuboctahedra, edges with twelve NaNa8Ca4 cuboctahedra, faces with four equivalent CaNa12 cuboctahedra, and faces with sixteen NaNa8Ca4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.68–3.93 Å. There are two shorter (3.76 Å) and two longer (3.82 Å) Na–Ca bond lengths. In the second Na site, Na is bonded to eight Na and four equivalent Ca atoms to form NaNa8Ca4 cuboctahedra that share corners with four equivalent CaNa12 cuboctahedra, corners with fourteen NaNa8Ca4 cuboctahedra, edges with six equivalent CaNa12 cuboctahedra, edges with twelve NaNa8Ca4 cuboctahedra, faces with four equivalent CaNa12 cuboctahedra, and faces with sixteen NaNa8Ca4 cuboctahedra. There are one shorter (3.70 Å) and one longer (3.93 Å) Na–Na bond lengths. There are two shorter (3.76 Å) and two longer (3.82 Å) Na–Ca bond lengths. In the third Na site, Na is bonded to eight Na and four equivalent Ca atoms to form NaNa8Ca4 cuboctahedra that share corners with four equivalent CaNa12 cuboctahedra, corners with fourteen NaNa8Ca4 cuboctahedra, edges with six equivalent CaNa12 cuboctahedra, edges with twelve NaNa8Ca4 cuboctahedra, faces with four equivalent CaNa12 cuboctahedra, and faces with sixteen NaNa8Ca4 cuboctahedra. Both Na–Na bond lengths are 3.68 Å. There are two shorter (3.76 Å) and two longer (3.82 Å) Na–Ca bond lengths. Ca is bonded to twelve Na atoms to form CaNa12 cuboctahedra that share corners with six equivalent CaNa12 cuboctahedra, corners with twelve NaNa8Ca4 cuboctahedra, edges with eighteen NaNa8Ca4 cuboctahedra, faces with eight equivalent CaNa12 cuboctahedra, and faces with twelve NaNa8Ca4 cuboctahedra.
DOI: 10.17188/1698747
title: Materials Data on NaYb(Pd3O4)2 by Materials Project

description: NaYb(Pd3O4)2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Na–O bond lengths are 2.57 Å. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Yb–O bond lengths are 2.43 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Yb3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaYbPd3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Na1+, one Yb3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaYbPd3 trigonal bipyramids. All O–Pd bond lengths are 2.05 Å. In the third O2- site, O2- is bonded to one Na1+, one Yb3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaYbPd3 trigonal bipyramids. All O–Pd bond lengths are 2.05 Å. In the fourth O2- site, O2- is bonded to one Na1+, one Yb3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaYbPd3 trigonal bipyramids.
DOI: 10.17188/1698749
title: Materials Data on La3Rh2 by Materials Project

description: La3Rh2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in an octahedral geometry to six equivalent Rh atoms. All La–Rh bond lengths are 3.10 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Rh atoms. There are three shorter (2.97 Å) and three longer (3.19 Å) La–Rh bond lengths. In the third La site, La is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of La–Rh bond distances ranging from 2.92–3.37 Å. Rh is bonded in a 8-coordinate geometry to eight La atoms.
DOI: 10.17188/1698750
title: Materials Data on Li2Mo(PO4)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: 10.17188/1698751
title: Materials Data on Cs2ReO4 by Materials Project

description: Cs2ReO4 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 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.64 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.72 Å. Re6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.80–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Re6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re6+ atom.
DOI: 10.17188/1698752
title: Materials Data on Eu2MgWO6 by Materials Project

description: MgEu2WO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 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 Mg–O bond lengths are 2.05 Å. Eu2+ 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, faces with four equivalent MgO6 octahedra, and faces with four equivalent WO6 octahedra. All Eu–O bond lengths are 2.83 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to one Mg2+, four equivalent Eu2+, and one W6+ atom.
DOI: 10.17188/1698753
title: Materials Data on Nd2RuO5 by Materials Project

description: Nd2RuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with three equivalent RuO5 trigonal bipyramids, edges with two equivalent NdO7 hexagonal pyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.34–2.49 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.91 Å. Ru4+ is bonded to five O2- atoms to form distorted RuO5 trigonal bipyramids that share corners with three equivalent NdO7 hexagonal pyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent NdO7 hexagonal pyramids. There are a spread of Ru–O bond distances ranging from 1.90–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4 tetrahedra, corners with two equivalent ONd2Ru2 trigonal pyramids, edges with three ONd3Ru tetrahedra, and an edgeedge with one ONd2Ru2 trigonal pyramid. In the second O2- site, O2- is bonded to three Nd3+ and one Ru4+ atom to form distorted ONd3Ru tetrahedra that share corners with eight ONd4 tetrahedra, a cornercorner with one ONd2Ru2 trigonal pyramid, edges with three ONd4 tetrahedra, and edges with two equivalent ONd2Ru2 trigonal pyramids. In the third O2- site, O2- is bonded to three Nd3+ and one Ru4+ atom to form ONd3Ru tetrahedra that share corners with eight ONd4 tetrahedra, a cornercorner with one ONd2Ru2 trigonal pyramid, edges with two equivalent ONd3Ru tetrahedra, and edges with two equivalent ONd2Ru2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded to two Nd3+ and two equivalent Ru4+ atoms to form distorted ONd2Ru2 trigonal pyramids that share corners with four ONd4 tetrahedra, corners with two equivalent ONd2Ru2 trigonal pyramids, and edges with five ONd3Ru tetrahedra.
DOI: 10.17188/1698754
title: Materials Data on NdCrTeO6 by Materials Project

description: NdCrTeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. All Nd–O bond lengths are 2.42 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent NdO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Cr–O bond lengths are 2.03 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent NdO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one Cr5+, and one Te4+ atom.