cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742212
title: Materials Data on Tm3Np by Materials Project

description: NpTm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Tm atoms to form NpTm12 cuboctahedra that share corners with twelve equivalent NpTm12 cuboctahedra, edges with twenty-four equivalent TmTm8Np4 cuboctahedra, faces with six equivalent NpTm12 cuboctahedra, and faces with twelve equivalent TmTm8Np4 cuboctahedra. All Np–Tm bond lengths are 3.45 Å. Tm is bonded to four equivalent Np and eight equivalent Tm atoms to form TmTm8Np4 cuboctahedra that share corners with twelve equivalent TmTm8Np4 cuboctahedra, edges with eight equivalent NpTm12 cuboctahedra, edges with sixteen equivalent TmTm8Np4 cuboctahedra, faces with four equivalent NpTm12 cuboctahedra, and faces with fourteen equivalent TmTm8Np4 cuboctahedra. All Tm–Tm bond lengths are 3.45 Å.
DOI: 10.17188/1742213
title: Materials Data on VSbRh by Materials Project

description: RhVSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded to four equivalent Rh and six equivalent Sb atoms to form a mixture of distorted corner and face-sharing VSb6Rh4 tetrahedra. All V–Rh bond lengths are 2.63 Å. All V–Sb bond lengths are 3.04 Å. Rh is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.63 Å. Sb is bonded in a 10-coordinate geometry to six equivalent V and four equivalent Rh atoms.
DOI: 10.17188/1742214
title: Materials Data on CsMgNiF6 by Materials Project

description: CsMgNiF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent MgF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.15–3.22 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is two shorter (1.96 Å) and four longer (2.03 Å) Mg–F bond length. Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent MgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.89 Å) and two longer (1.98 Å) Ni–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ni3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mg2+, and one Ni3+ atom.
DOI: 10.17188/1742215
title: Materials Data on Co3(P2O7)2 by Materials Project

description: Co3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.89–2.06 Å. In the second Co+2.67+ site, Co+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.09 Å) Co–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.67+ and one P5+ atom.
DOI: 10.17188/1742216
title: Materials Data on LiMnP2O7 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: 10.17188/1742217
title: Materials Data on CuNiO2 by Materials Project

description: NiCuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–O bond lengths are 2.09 Å. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Cu–O bond lengths are 2.14 Å. O2- is bonded to three equivalent Ni2+ and three equivalent Cu2+ atoms to form a mixture of corner and edge-sharing OCu3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1742218
title: Materials Data on Co(PO3)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: 10.17188/1742219
title: Materials Data on Ca7TlN4 by Materials Project

description: Ca7TlN4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl and three N atoms. There are one shorter (3.64 Å) and one longer (3.80 Å) Ca–Tl bond lengths. There are two shorter (2.40 Å) and one longer (2.41 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded in a distorted trigonal planar geometry to one Tl and three N atoms. The Ca–Tl bond length is 3.88 Å. There are two shorter (2.34 Å) and one longer (2.42 Å) Ca–N bond lengths. In the third Ca site, Ca is bonded to six N atoms to form edge-sharing CaN6 octahedra. There are two shorter (2.62 Å) and four longer (2.66 Å) Ca–N bond lengths. In the fourth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl and three N atoms. There are one shorter (3.67 Å) and one longer (3.82 Å) Ca–Tl bond lengths. There are a spread of Ca–N bond distances ranging from 2.37–2.42 Å. Tl is bonded in a 12-coordinate geometry to ten Ca and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.61 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second N site, N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.
DOI: 10.17188/1742221
title: Materials Data on Pb3WCl2O5 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: 10.17188/1742222
title: Materials Data on KV4P7O24 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: 10.17188/1742224
title: Materials Data on SnH16Se3N7 by Materials Project

description: SnSe3(NH2)5(NH3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten ammonia molecules, four ammonia molecules, and one SnSe3 cluster. In the SnSe3 cluster, Sn3+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.63 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sn3+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Sn3+ atoms. In the third Se2- site, Se2- is bonded in a single-bond geometry to one Sn3+ atom.
DOI: 10.17188/1742225
title: Materials Data on DyNiSb2 by Materials Project

description: DyNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.22 Å) and four longer (3.25 Å) Dy–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.09 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1742226
title: Materials Data on Ca2V2O7 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: 10.17188/1742227
title: Materials Data on Na2MnPCO7 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: 10.17188/1742228
title: Materials Data on Li3CrPCO7 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: 10.17188/1742229
title: Materials Data on NaZr2CoF11 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: 10.17188/1742230
title: Materials Data on Zn3Mo3O8 by Materials Project

description: Mo3Zn3O8 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent MoO6 octahedra. There are four shorter (2.15 Å) and two longer (2.19 Å) Mo–O bond lengths. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.15 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six MoO6 octahedra. There are four shorter (2.13 Å) and two longer (2.23 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Zn–O bond distances ranging from 2.00–2.09 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Zn–O bond distances ranging from 2.00–2.08 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six MoO6 octahedra. There are four shorter (2.11 Å) and two longer (2.22 Å) Zn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Mo+3.33+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mo+3.33+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo+3.33+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo+3.33+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo+3.33+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mo+3.33+ and two Zn2+ atoms.
DOI: 10.17188/1742231
title: Materials Data on Zn(GaS2)2 by Materials Project

description: ZnGa2S4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two ZnGa2S4 sheets oriented in the (0, 0, 1) direction. In one of the ZnGa2S4 sheets, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Zn–S bond distances ranging from 2.25–2.59 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent GaS6 octahedra. There are three shorter (2.45 Å) and three longer (2.59 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ga–S bond distances ranging from 2.27–2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form corner-sharing SZnGa3 tetrahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In one of the ZnGa2S4 sheets, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zn–S bond distances ranging from 2.24–2.68 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent GaS6 octahedra. There are three shorter (2.45 Å) and three longer (2.59 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.27 Å) and three longer (2.35 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form distorted corner-sharing SZnGa3 tetrahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1742232
title: Materials Data on Cs3SbS3 by Materials Project

description: Cs3SbS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six equivalent S2- atoms to form a mixture of distorted corner, edge, and face-sharing CsS6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are three shorter (3.50 Å) and three longer (3.64 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.49 Å) and three longer (3.71 Å) Cs–S bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent S2- atoms to form a mixture of corner, edge, and face-sharing CsS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are three shorter (3.84 Å) and three longer (3.99 Å) Cs–S bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.46 Å. S2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb3+ atom.
DOI: 10.17188/1742233
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and eight Si atoms. There are one shorter (3.07 Å) and one longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.92–3.17 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.94 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.46 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.51 Å.
DOI: 10.17188/1742234
title: Materials Data on NdAlSi by Materials Project

description: NdAlSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Nd is bonded to six Al and six equivalent Si atoms to form a mixture of edge and face-sharing NdAl6Si6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.23 Å) Nd–Al bond lengths. There are four shorter (3.21 Å) and two longer (3.24 Å) Nd–Si bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Nd and three equivalent Si atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Nd and three equivalent Si atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Al–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Nd and three Al atoms.
DOI: 10.6084/m9.figshare.13708198
title: CSECompCleanData.xlsx

description: Students among 2 universities. Includes core-self evaluations, the competitiveness index, and the 3 competitive orientations. <br>
DOI: 10.17188/1742235
title: Materials Data on Mn12Zn4CN3 by Materials Project

description: Mn12Zn4CN3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to four equivalent Zn, one C, and one N atom. All Mn–Zn bond lengths are 2.73 Å. The Mn–C bond length is 1.92 Å. The Mn–N bond length is 1.90 Å. In the second Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two N atoms. All Mn–Zn bond lengths are 2.73 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Mn–N bond length. In the third Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two equivalent C atoms. All Mn–Zn bond lengths are 2.70 Å. Both Mn–C bond lengths are 1.93 Å. In the fourth Mn site, Mn is bonded in a linear geometry to four Zn and two equivalent N atoms. There are two shorter (2.70 Å) and two longer (2.73 Å) Mn–Zn bond lengths. Both Mn–N bond lengths are 1.93 Å. In the fifth Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two equivalent N atoms. All Mn–Zn bond lengths are 2.71 Å. Both Mn–N bond lengths are 1.93 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve ZnMn12 cuboctahedra, faces with six ZnMn12 cuboctahedra, faces with four equivalent CMn6 octahedra, and faces with four equivalent NMn6 octahedra. In the second Zn site, Zn is bonded to twelve Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve ZnMn12 cuboctahedra, faces with six ZnMn12 cuboctahedra, and faces with eight NMn6 octahedra. C is bonded to six Mn atoms to form CMn6 octahedra that share corners with two equivalent NMn6 octahedra, corners with four equivalent CMn6 octahedra, and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent N sites. In the first N site, N is bonded to six Mn atoms to form NMn6 octahedra that share a cornercorner with one CMn6 octahedra, corners with five NMn6 octahedra, and faces with eight ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Mn atoms to form NMn6 octahedra that share corners with six NMn6 octahedra and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.