cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662235
title: Materials Data on Pr2Mn4Co13 by Materials Project

description: Pr2Mn4Co13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to three equivalent Mn and sixteen Co atoms. All Pr–Mn bond lengths are 3.23 Å. There are a spread of Pr–Co bond distances ranging from 3.03–3.22 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to four Mn and fifteen Co atoms. There are one shorter (3.08 Å) and three longer (3.33 Å) Pr–Mn bond lengths. There are a spread of Pr–Co bond distances ranging from 3.06–3.21 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to two Pr, one Mn, and nine Co atoms. The Mn–Mn bond length is 2.66 Å. There are a spread of Mn–Co bond distances ranging from 2.42–2.55 Å. In the second Mn site, Mn is bonded in a 1-coordinate geometry to one Pr, three equivalent Mn, and ten Co atoms. There are a spread of Mn–Co bond distances ranging from 2.37–2.69 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Pr, three Mn, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.42–2.70 Å. In the second Co site, Co is bonded to three Pr, three Mn, and six Co atoms to form a mixture of distorted face, edge, and corner-sharing CoPr3Mn3Co6 cuboctahedra. Both Co–Co bond lengths are 2.46 Å. In the third Co site, Co is bonded to three Pr, two equivalent Mn, and seven Co atoms to form a mixture of distorted face, edge, and corner-sharing CoPr3Mn2Co7 cuboctahedra. The Co–Co bond length is 2.65 Å. In the fourth Co site, Co is bonded in a 4-coordinate geometry to one Pr, four Mn, and nine Co atoms.
DOI: 10.17188/1662236
title: Materials Data on Ga4Sb(S2N)5 by Materials Project

description: (Ga4Sb(N2S5)2)2N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four ammonia molecules and one Ga4Sb(N2S5)2 framework. In the Ga4Sb(N2S5)2 framework, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.52 Å. In the second Ga3+ site, Ga3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Ga–S bond lengths are 3.03 Å. Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are three shorter (2.48 Å) and one longer (3.16 Å) Sb–S bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.62 Å. In the second N1+ site, N1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All N–S bond lengths are 1.69 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ga3+ and one N1+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Sb3+ and three equivalent N1+ atoms.
DOI: 10.17188/1662237
title: Materials Data on Li7V3P8O29 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: 10.17188/1662238
title: Materials Data on NaGd3 by Materials Project

description: NaGd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve Gd atoms to form NaGd12 cuboctahedra that share corners with six equivalent NaGd12 cuboctahedra, corners with twelve GdNa4Gd8 cuboctahedra, edges with eighteen GdNa4Gd8 cuboctahedra, faces with eight equivalent NaGd12 cuboctahedra, and faces with twelve GdNa4Gd8 cuboctahedra. There are six shorter (3.60 Å) and six longer (3.62 Å) Na–Gd bond lengths. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to four equivalent Na and eight Gd atoms to form GdNa4Gd8 cuboctahedra that share corners with four equivalent NaGd12 cuboctahedra, corners with fourteen GdNa4Gd8 cuboctahedra, edges with six equivalent NaGd12 cuboctahedra, edges with twelve GdNa4Gd8 cuboctahedra, faces with four equivalent NaGd12 cuboctahedra, and faces with sixteen GdNa4Gd8 cuboctahedra. There are six shorter (3.59 Å) and two longer (3.64 Å) Gd–Gd bond lengths. In the second Gd site, Gd is bonded to four equivalent Na and eight Gd atoms to form GdNa4Gd8 cuboctahedra that share corners with four equivalent NaGd12 cuboctahedra, corners with fourteen GdNa4Gd8 cuboctahedra, edges with six equivalent NaGd12 cuboctahedra, edges with twelve GdNa4Gd8 cuboctahedra, faces with four equivalent NaGd12 cuboctahedra, and faces with sixteen GdNa4Gd8 cuboctahedra. There are five shorter (3.59 Å) and one longer (3.64 Å) Gd–Gd bond lengths. In the third Gd site, Gd is bonded to four equivalent Na and eight Gd atoms to form GdNa4Gd8 cuboctahedra that share corners with four equivalent NaGd12 cuboctahedra, corners with fourteen GdNa4Gd8 cuboctahedra, edges with six equivalent NaGd12 cuboctahedra, edges with twelve GdNa4Gd8 cuboctahedra, faces with four equivalent NaGd12 cuboctahedra, and faces with sixteen GdNa4Gd8 cuboctahedra. All Gd–Gd bond lengths are 3.59 Å.
DOI: 10.17188/1662239
title: Materials Data on Ga2Fe2S5 by Materials Project

description: Fe2Ga2S5 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Fe2Ga2S5 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with nine equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.47 Å) and three longer (2.50 Å) Fe–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.23 Å) and three longer (2.35 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Fe2+ atoms to form SFe6 octahedra that share corners with six equivalent SGaFe3 trigonal pyramids, edges with six equivalent SFe6 octahedra, and edges with six equivalent SGaFe3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted SGaFe3 trigonal pyramids that share corners with three equivalent SFe6 octahedra, corners with six equivalent SGaFe3 trigonal pyramids, and edges with three equivalent SFe6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1662240
title: Materials Data on Li3Cr(BO3)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: 10.17188/1662241
title: Materials Data on MnPH4N(OF)3 by Materials Project

description: MnPNH4(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MnPNH4(OF)3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent PO3F tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (1.95 Å) and two longer (2.26 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.91 Å. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO4F2 octahedra and corners with two equivalent PO3F tetrahedra. The corner-sharing octahedral tilt angles are 46°. Both Mn–O bond lengths are 1.96 Å. There are two shorter (1.88 Å) and two longer (2.21 Å) Mn–F bond lengths. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.60 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.64 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Mn3+ atoms.
DOI: 10.17188/1662242
title: Materials Data on ScPd2Pb by Materials Project

description: ScPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Sc–Pd bond lengths are 2.90 Å. All Sc–Pb bond lengths are 3.35 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.90 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Sc and eight equivalent Pd atoms.
DOI: 10.17188/1662243
title: Materials Data on Tb2PdRu by Materials Project

description: Tb2RuPd 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 Ru and four equivalent Pd atoms. All Tb–Ru bond lengths are 3.00 Å. All Tb–Pd bond lengths are 3.00 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1662244
title: Materials Data on Cu2H18N7F2 by Materials Project

description: (Cu(NH3)2)2(Cu(NH3)3)2N2(NH3)2(F2)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonia molecules, eight hydrofluoric acid molecules, four Cu(NH3)2 clusters, and four Cu(NH3)3 clusters. In two of the Cu(NH3)2 clusters, Cu+2.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. N3- is bonded to one Cu+2.50+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. All N–H bond lengths are 1.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In two of the Cu(NH3)2 clusters, Cu+2.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. N3- is bonded to one Cu+2.50+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. All N–H bond lengths are 1.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each Cu(NH3)3 cluster, Cu+2.50+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are two shorter (1.94 Å) and one longer (2.14 Å) Cu–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Cu+2.50+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to one Cu+2.50+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu+2.50+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1662245
title: Materials Data on Ca2PdPt by Materials Project

description: Ca2PtPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2PtPd ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Pt and one Pd atom. The Ca–Pt bond length is 2.56 Å. The Ca–Pd bond length is 2.58 Å. Pt is bonded in a linear geometry to two equivalent Ca atoms. Pd is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1662246
title: Materials Data on Zr5Al3N by Materials Project

description: Zr5Al3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent N atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.21 Å. Both Zr–N bond lengths are 2.33 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.84 Å. All Zr–Al bond lengths are 2.89 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. N is bonded to six equivalent Zr atoms to form face-sharing NZr6 octahedra.
DOI: 10.17188/1662247
title: Materials Data on K2Te(IO6)2 by Materials Project

description: K2Te(O6I)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three K2Te(O6I)2 sheets oriented in the (0, 0, 1) direction. K is bonded to six O atoms to form distorted KO6 octahedra that share corners with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.72 Å) and three longer (2.80 Å) K–O bond lengths. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Te–O bond lengths are 1.94 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one Te atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K and one I atom. The O–I bond length is 1.84 Å. I is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.
DOI: 10.17188/1662248
title: Materials Data on Li7Mn5O12 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: 10.17188/1662249
title: Materials Data on Fe5Sn(PO4)6 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: 10.17188/1662251
title: Materials Data on Co2As2O9 by Materials Project

description: Co2As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.61–2.19 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.72–2.27 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.
DOI: 10.17188/1662252
title: Materials Data on Lu(Ni2P)2 by Materials Project

description: Lu(Ni2P)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to six equivalent P atoms. There are two shorter (2.78 Å) and four longer (2.82 Å) Lu–P bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. There are one shorter (2.28 Å) and two longer (2.29 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Ni atoms.
DOI: 10.17188/1662253
title: Materials Data on Li24Ti5Cr7O36 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: 10.17188/1662254
title: Materials Data on Mn(CuSe)2 by Materials Project

description: Mn(CuSe)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 9-coordinate geometry to three equivalent Cu1+ and six Se2- atoms. All Mn–Cu bond lengths are 2.55 Å. There are three shorter (2.75 Å) and three longer (2.91 Å) Mn–Se bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.53 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Cu–Se bond lengths are 2.46 Å. In the third Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Cu–Se bond lengths are 2.58 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms.
DOI: 10.17188/1662255
title: Materials Data on TaMnNO2 by Materials Project

description: TaMnNO2 is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with three equivalent MnN2O4 octahedra, corners with six equivalent TaN2O4 octahedra, edges with three equivalent MnN2O4 octahedra, and a faceface with one MnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (1.95 Å) and one longer (2.19 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.95–2.19 Å. Mn2+ is bonded to two equivalent N3- and four O2- atoms to form distorted MnN2O4 octahedra that share corners with three equivalent TaN2O4 octahedra, corners with six equivalent MnN2O4 octahedra, edges with three equivalent TaN2O4 octahedra, and a faceface with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are one shorter (2.08 Å) and one longer (2.09 Å) Mn–N bond lengths. There are a spread of Mn–O bond distances ranging from 2.13–2.36 Å. N3- is bonded in a distorted see-saw-like geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms.