cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717655
title: Materials Data on Ce2Sn3 by Materials Project

description: Ce2Sn3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.23–3.74 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.22–3.77 Å. In the third Ce site, Ce is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.23–3.60 Å. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.12–3.60 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven Ce and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.08–3.28 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ce and two Sn atoms. The Sn–Sn bond length is 3.00 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Ce and two Sn atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to five Ce and two equivalent Sn atoms. There are one shorter (2.97 Å) and one longer (3.00 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to five Ce and two equivalent Sn atoms. In the sixth Sn site, Sn is bonded in a 5-coordinate geometry to six Ce and three Sn atoms.
DOI: 10.17188/1717656
title: Materials Data on CsMn2N3 by Materials Project

description: CsMn2N3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.07–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (3.20 Å) and two longer (3.48 Å) Cs–N bond lengths. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There is two shorter (1.74 Å) and one longer (1.80 Å) Mn–N bond length. In the second Mn4+ site, Mn4+ is bonded to four N3- atoms to form edge-sharing MnN4 tetrahedra. There are a spread of Mn–N bond distances ranging from 1.75–1.89 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Cs1+ and three Mn4+ atoms. In the second N3- site, N3- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two Mn4+ atoms. In the third N3- site, N3- is bonded in a distorted water-like geometry to two Cs1+ and two Mn4+ atoms.
DOI: 10.17188/1717657
title: Materials Data on Mo3Pb3N5 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: 10.17188/1717659
title: Materials Data on ZnS 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: 10.17188/1717660
title: Materials Data on Li3Mn3WO8 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: 10.17188/1717661
title: Materials Data on Fe2O3F 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: 10.17188/1717662
title: Materials Data on Li2Mn3F8 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: 10.17188/1717663
title: Materials Data on LiMn3(BO3)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: 10.17188/1717664
title: Materials Data on Cu7H9(SN)4 by Materials Project

description: N4H9Cu7S4 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of six ammonia molecules; two ammonia molecules; and one Cu7S4 sheet oriented in the (0, 0, 1) direction. In the Cu7S4 sheet, there are seven inequivalent Cu+1.57+ sites. In the first Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.48 Å. In the second Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.44 Å. In the third Cu+1.57+ site, Cu+1.57+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.48 Å. In the fourth Cu+1.57+ site, Cu+1.57+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) Cu–S bond lengths. In the fifth Cu+1.57+ site, Cu+1.57+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both Cu–S bond lengths are 2.23 Å. In the sixth Cu+1.57+ site, Cu+1.57+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) Cu–S bond lengths. In the seventh Cu+1.57+ site, Cu+1.57+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Cu+1.57+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu+1.57+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to four Cu+1.57+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cu+1.57+ atoms.
DOI: 10.17188/1717665
title: Materials Data on CrC32O5 by Materials Project

description: CrC4O5(C)28 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight 1,3-butadiene molecules; sixteen methane molecules; eight penta-1,3-diene molecules; eight propylene molecules; and two CrC4O5 ribbons oriented in the (1, 0, 0) direction. In each CrC4O5 ribbon, Cr2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.26 Å. There are four inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C+0.25+ site, C+0.25+ is bonded in a distorted L-shaped geometry to one C+0.25+ and one O2- atom. The C–C bond length is 1.32 Å. The C–O bond length is 2.30 Å. In the third C+0.25+ site, C+0.25+ is bonded in a single-bond geometry to one C+0.25+ and one O2- atom. The C–O bond length is 1.23 Å. In the fourth C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and two C+0.25+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.25+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.25+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.25+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.25+ atom.
DOI: 10.17188/1717666
title: Materials Data on Sr(CaSi3)2 by Materials Project

description: Sr(CaSi3)2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded to six Si atoms to form distorted SrSi6 octahedra that share edges with two equivalent SrSi6 octahedra and edges with four equivalent CaSi6 octahedra. All Sr–Si bond lengths are 3.13 Å. Ca is bonded to six Si atoms to form distorted CaSi6 octahedra that share edges with two equivalent SrSi6 octahedra and edges with four equivalent CaSi6 octahedra. There are a spread of Ca–Si bond distances ranging from 3.04–3.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Sr, one Ca, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ca and three Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to one Sr, two equivalent Ca, and three Si atoms. Both Si–Si bond lengths are 2.44 Å.
DOI: 10.17188/1717668
title: Materials Data on CsSbWO6 by Materials Project

description: CsWSbO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with six equivalent WO6 octahedra and corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 67–74°. There are a spread of Cs–O bond distances ranging from 3.10–3.41 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 36–74°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent WO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are two shorter (1.99 Å) and four longer (2.01 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one W6+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one W6+, and one Sb5+ atom.
DOI: 10.17188/1717669
title: Materials Data on Fe3O5F 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: 10.17188/1717670
title: Materials Data on Sr2VMoO6 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: 10.17188/1717671
title: Materials Data on Li4Co3NiO8 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: 10.17188/1717672
title: Materials Data on Ti2CuNi by Materials Project

description: Ti2NiCu is beta-prime cadmium gold-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms. There are two shorter (2.56 Å) and two longer (2.80 Å) Ti–Ni bond lengths. All Ti–Cu bond lengths are 2.60 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms. All Ti–Ni bond lengths are 2.60 Å. There are two shorter (2.56 Å) and two longer (2.80 Å) Ti–Cu bond lengths. Ni is bonded in a 12-coordinate geometry to eight Ti atoms. Cu is bonded in a 12-coordinate geometry to eight Ti atoms.
DOI: 10.17188/1717673
title: Materials Data on Er3Ru by Materials Project

description: Er3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Er–Ru bond distances ranging from 2.83–3.18 Å. In the second Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.74 Å) and one longer (2.78 Å) Er–Ru bond lengths. Ru is bonded in a 6-coordinate geometry to eight Er atoms.
DOI: 10.17188/1717674
title: Materials Data on Ca6Sc(CoO4)3 by Materials Project

description: Ca6Sc(CoO4)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent CoO6 octahedra. All Sc–O bond lengths are 2.15 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one ScO6 pentagonal pyramid and a faceface with one CoO6 pentagonal pyramid. There are three shorter (2.00 Å) and three longer (2.01 Å) Co–O bond lengths. In the second Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. All Co–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+, one Sc3+, and one Co3+ atom to form a mixture of distorted face, edge, and corner-sharing OCa4ScCo octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the second O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°.
DOI: 10.17188/1717675
title: Materials Data on Hf3Ag by Materials Project

description: Hf3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Ag atoms to form distorted HfHf8Ag4 cuboctahedra that share corners with twelve equivalent HfHf8Ag4 cuboctahedra, edges with eight equivalent AgHf12 cuboctahedra, edges with sixteen equivalent HfHf8Ag4 cuboctahedra, faces with four equivalent AgHf12 cuboctahedra, and faces with fourteen equivalent HfHf8Ag4 cuboctahedra. All Hf–Hf bond lengths are 3.09 Å. All Hf–Ag bond lengths are 3.09 Å. Ag is bonded to twelve equivalent Hf atoms to form AgHf12 cuboctahedra that share corners with twelve equivalent AgHf12 cuboctahedra, edges with twenty-four equivalent HfHf8Ag4 cuboctahedra, faces with six equivalent AgHf12 cuboctahedra, and faces with twelve equivalent HfHf8Ag4 cuboctahedra.
DOI: 10.17188/1717676
title: Materials Data on Ti8Al4CN3 by Materials Project

description: Ti8Al4CN3 is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.86 Å. All Ti–C bond lengths are 2.09 Å. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.85 Å. All Ti–N bond lengths are 2.09 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.84 Å. All Ti–N bond lengths are 2.08 Å. In the fourth Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.85 Å. All Ti–N bond lengths are 2.09 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ti and six equivalent Al atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with three equivalent CTi6 octahedra, corners with three equivalent NTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with three equivalent CTi6 octahedra, edges with three equivalent NTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 3.02 Å. In the second Al site, Al is bonded to six Ti and six equivalent Al atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six NTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six NTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 3.02 Å. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, and edges with six equivalent CTi6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, and edges with six equivalent NTi6 octahedra. In the second N site, N is bonded to six Ti atoms to form NTi6 octahedra that share corners with six AlTi6Al6 cuboctahedra, edges with six AlTi6Al6 cuboctahedra, and edges with six equivalent NTi6 octahedra.
DOI: 10.17188/1717677
title: Materials Data on TiCo5O12 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: 10.17188/1717678
title: Materials Data on Rb2AlInBr6 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: 10.17188/1717680
title: Materials Data on Sr12Sn4N3 by Materials Project

description: Sr12Sn4N3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a single-bond geometry to four equivalent Sn and one N atom. All Sr–Sn bond lengths are 3.75 Å. The Sr–N bond length is 2.39 Å. In the second Sr site, Sr is bonded in a linear geometry to four equivalent Sn and two N atoms. All Sr–Sn bond lengths are 3.74 Å. There are one shorter (2.61 Å) and one longer (2.72 Å) Sr–N bond lengths. In the third Sr site, Sr is bonded in a distorted square co-planar geometry to four equivalent Sn atoms. All Sr–Sn bond lengths are 3.64 Å. In the fourth Sr site, Sr is bonded in a linear geometry to four Sn and two equivalent N atoms. There are two shorter (3.70 Å) and two longer (3.85 Å) Sr–Sn bond lengths. Both Sr–N bond lengths are 2.65 Å. In the fifth Sr site, Sr is bonded in a linear geometry to four equivalent Sn and two equivalent N atoms. All Sr–Sn bond lengths are 3.74 Å. Both Sr–N bond lengths are 2.64 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Sr atoms to form SnSr12 cuboctahedra that share corners with twelve SnSr12 cuboctahedra, faces with six SnSr12 cuboctahedra, and faces with four equivalent NSr6 octahedra. In the second Sn site, Sn is bonded to twelve Sr atoms to form SnSr12 cuboctahedra that share corners with twelve SnSr12 cuboctahedra, faces with six SnSr12 cuboctahedra, and faces with eight NSr6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with five NSr6 octahedra and faces with eight SnSr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with six NSr6 octahedra and faces with eight equivalent SnSr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1717681
title: Materials Data on NdMnFeBiO6 by Materials Project

description: NdMnFeBiO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.49 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mn–O bond distances ranging from 1.93–2.25 Å. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent MnO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn3+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Nd3+, one Mn3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one Fe3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing ONd2Fe2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one Bi3+ atom.