cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683709
title: Materials Data on TmMoBrO4 by Materials Project

description: TmMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.42 Å. There are one shorter (2.88 Å) and two longer (2.89 Å) Tm–Br bond lengths. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tm–O bond distances ranging from 2.24–2.39 Å. The Tm–Br bond length is 2.99 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Tm3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tm3+ atoms.
DOI: 10.17188/1683711
title: Materials Data on MgCdPt2 by Materials Project

description: MgPt2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgPt2Cd ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Mg–Pt bond lengths are 2.43 Å. Pt2- is bonded in a linear geometry to one Mg2+ and one Cd2+ atom. The Pt–Cd bond length is 2.60 Å. Cd2+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1683712
title: Materials Data on CoH8(SO6)2 by Materials Project

description: CoH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoH8(SO6)2 clusters. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.04 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1683713
title: Materials Data on Mg3(SO5)2 by Materials Project

description: Mg3(SO5)2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and faces with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Mg–O bond distances ranging from 2.02–2.25 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Mg atoms. In the second O site, O is bonded in a 3-coordinate geometry to two Mg and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Mg and one S atom.
DOI: 10.17188/1683714
title: Materials Data on Mg2Fe3WS8 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: 10.17188/1683715
title: Materials Data on BaSm3 by Materials Project

description: BaSm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Sm atoms to form BaSm12 cuboctahedra that share corners with twelve equivalent BaSm12 cuboctahedra, edges with twenty-four equivalent SmBa4Sm8 cuboctahedra, faces with six equivalent BaSm12 cuboctahedra, and faces with twelve equivalent SmBa4Sm8 cuboctahedra. All Ba–Sm bond lengths are 3.78 Å. Sm is bonded to four equivalent Ba and eight equivalent Sm atoms to form SmBa4Sm8 cuboctahedra that share corners with twelve equivalent SmBa4Sm8 cuboctahedra, edges with eight equivalent BaSm12 cuboctahedra, edges with sixteen equivalent SmBa4Sm8 cuboctahedra, faces with four equivalent BaSm12 cuboctahedra, and faces with fourteen equivalent SmBa4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.78 Å.
DOI: 10.17188/1683716
title: Materials Data on RbEu(WO4)2 by Materials Project

description: RbEuW2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.14 Å. Eu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.37–2.85 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.83–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two equivalent Eu3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Eu3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Eu3+, and one W6+ atom.
DOI: 10.17188/1683718
title: Materials Data on Mn7PbO12 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: 10.17188/1683719
title: Materials Data on Ba3La3Mn2(WO6)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: 10.17188/1683720
title: Materials Data on Ca4Al6WO16 by Materials Project

description: Ca4Al6WO16 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.08 Å. W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.82 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.75 Å. In the third Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1683721
title: Materials Data on Zr6Al16Co7 by Materials Project

description: Zr6Co7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Co and eight Al atoms. All Zr–Co bond lengths are 3.08 Å. There are four shorter (2.84 Å) and four longer (3.02 Å) Zr–Al bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Zr and eight Al atoms to form a mixture of distorted corner and face-sharing CoZr4Al8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.66 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Co–Al bond lengths are 2.47 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr, three equivalent Co, and three equivalent Al atoms. All Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Zr, four Co, and six Al atoms. All Al–Al bond lengths are 2.85 Å.
DOI: 10.17188/1683722
title: Materials Data on PtC4(NCl3)2 by Materials Project

description: PtC4(NCl3)2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PtC4(NCl3)2 ribbons oriented in the (1, 0, 0) direction. Pt2- is bonded in an octahedral geometry to six Cl1- atoms. All Pt–Cl bond lengths are 2.35 Å. C+3.50+ is bonded in a distorted single-bond geometry to one N3- and two equivalent Cl1- atoms. The C–N bond length is 1.25 Å. Both C–Cl bond lengths are 2.61 Å. N3- is bonded in a linear geometry to two equivalent C+3.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and two equivalent C+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2- atom.
DOI: 10.17188/1683723
title: Materials Data on Li15Mn15SiO32 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: 10.17188/1683724
title: Materials Data on KP(HO2)2 by Materials Project

description: KH2PO4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both K–H bond lengths are 2.85 Å. There are a spread of K–O bond distances ranging from 2.78–3.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent K1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom.
DOI: 10.17188/1683725
title: Materials Data on KZnN by Materials Project

description: KZnN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.95 Å) and two longer (3.00 Å) K–N bond lengths. Zn2+ is bonded in a 2-coordinate geometry to three equivalent N3- atoms. There are two shorter (1.90 Å) and one longer (2.56 Å) Zn–N bond lengths. N3- is bonded to four equivalent K1+ and three equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing NK4Zn3 pentagonal bipyramids.
DOI: 10.17188/1683726
title: Materials Data on FeCo3 by Materials Project

description: FeCo3 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded to four equivalent Fe and eight equivalent Co atoms to form FeFe4Co8 cuboctahedra that share corners with four equivalent FeFe4Co8 cuboctahedra, corners with eight equivalent CoCo12 cuboctahedra, edges with twenty-four CoFe4Co8 cuboctahedra, faces with eight equivalent FeFe4Co8 cuboctahedra, and faces with ten CoFe4Co8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. All Fe–Co bond lengths are 2.50 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Fe and eight Co atoms to form CoFe4Co8 cuboctahedra that share corners with twelve equivalent CoFe4Co8 cuboctahedra, edges with eight equivalent FeFe4Co8 cuboctahedra, edges with sixteen CoFe4Co8 cuboctahedra, faces with four equivalent FeFe4Co8 cuboctahedra, and faces with fourteen CoFe4Co8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.47 Å) Co–Co bond lengths. In the second Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with four equivalent CoCo12 cuboctahedra, corners with eight equivalent FeFe4Co8 cuboctahedra, edges with eight equivalent FeFe4Co8 cuboctahedra, edges with sixteen equivalent CoFe4Co8 cuboctahedra, faces with two equivalent FeFe4Co8 cuboctahedra, and faces with sixteen CoFe4Co8 cuboctahedra. All Co–Co bond lengths are 2.47 Å.
DOI: 10.17188/1683729
title: Materials Data on CsPrO3 by Materials Project

description: CsPrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent PrO6 octahedra. All Cs–O bond lengths are 3.36 Å. Pr is bonded to six equivalent O atoms to form PrO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–O bond lengths are 2.38 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Pr atoms.
DOI: 10.17188/1683730
title: Materials Data on Li4V3O8 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: 10.17188/1683731
title: Materials Data on Li3Mn(CoO3)2 by Materials Project

description: Li3Mn(CoO3)2 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are three shorter (2.12 Å) and three longer (2.21 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li–O bond lengths are 2.17 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Mn–O bond lengths are 2.05 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are three shorter (2.03 Å) and three longer (2.04 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.50+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.50+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1683732
title: Materials Data on Li3Mn4O8 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: 10.17188/1683733
title: Materials Data on Hf9B2W3 by Materials Project

description: Hf9W3B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to three equivalent W and two B atoms. There are one shorter (2.92 Å) and two longer (3.02 Å) Hf–W bond lengths. There are one shorter (2.53 Å) and one longer (2.96 Å) Hf–B bond lengths. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent W and one B atom. Both Hf–W bond lengths are 2.85 Å. The Hf–B bond length is 3.02 Å. W is bonded in a 12-coordinate geometry to eight Hf, two equivalent W, and two equivalent B atoms. Both W–W bond lengths are 2.72 Å. Both W–B bond lengths are 2.63 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing BHf6W6 cuboctahedra. In the second B site, B is bonded in a 6-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1683734
title: Materials Data on MnS2 by Materials Project

description: MnS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.16–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Mn4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms.
DOI: 10.17188/1683735
title: Materials Data on Nb3Tl2Cl9 by Materials Project

description: Nb3Tl2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.48–2.61 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.48–2.66 Å. Tl1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.12–3.67 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ and two equivalent Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded to one Nb+2.33+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing ClNbTl3 tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the sixth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Nb+2.33+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1683736
title: Materials Data on CoBr3N5 by Materials Project

description: CoN5Br3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four CoN5Br3 ribbons oriented in the (0, 1, 0) direction. Co4+ is bonded in a tetrahedral geometry to four N+1.40- atoms. There are a spread of Co–N bond distances ranging from 1.59–1.83 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a bent 120 degrees geometry to two equivalent Br1+ atoms. Both N–Br bond lengths are 1.87 Å. In the second N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Co4+ and two equivalent Br1+ atoms. Both N–Br bond lengths are 2.52 Å. In the third N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Co4+ atom. In the fourth N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Co4+ and two Br1+ atoms. There are one shorter (1.99 Å) and one longer (2.18 Å) N–Br bond lengths. There are two inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a bent 150 degrees geometry to two equivalent N+1.40- atoms. In the second Br1+ site, Br1+ is bonded in a 2-coordinate geometry to three N+1.40- atoms.