cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746674
title: Materials Data on Y5(Si5Ir2)2 by Materials Project

description: Y5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to twelve Si+3.20- atoms to form distorted YSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent YSi8 hexagonal bipyramids, faces with two equivalent YSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.93 Å) and four longer (3.27 Å) Y–Si bond lengths. In the second Y3+ site, Y3+ is bonded to eight Si+3.20- atoms to form distorted YSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent YSi12 cuboctahedra, faces with two equivalent YSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Y–Si bond distances ranging from 2.91–3.04 Å. In the third Y3+ site, Y3+ is bonded in a distorted q4 geometry to ten Si+3.20- atoms. There are eight shorter (3.21 Å) and two longer (3.24 Å) Y–Si bond lengths. Ir+4.25+ is bonded to five Si+3.20- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent YSi12 cuboctahedra, corners with two equivalent YSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one YSi12 cuboctahedra, and faces with two equivalent YSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.40–2.50 Å. There are three inequivalent Si+3.20- sites. In the first Si+3.20- site, Si+3.20- is bonded in a 9-coordinate geometry to six Y3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.37 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Y3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.44 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Y3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.82 Å.
DOI: 10.17188/1746675
title: Materials Data on Zr6CoSb2 by Materials Project

description: Zr6CoSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Sb atoms. Both Zr–Co bond lengths are 2.61 Å. Both Zr–Sb bond lengths are 3.05 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Co and four equivalent Sb atoms. The Zr–Co bond length is 3.14 Å. All Zr–Sb bond lengths are 3.00 Å. Co is bonded in a 6-coordinate geometry to nine Zr atoms. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1746676
title: Materials Data on SiPdN2 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: 10.17188/1746677
title: Materials Data on Sr2ZnP2 by Materials Project

description: Sr2ZnP2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded to six P3- atoms to form a mixture of distorted edge, face, and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are three shorter (2.99 Å) and three longer (3.50 Å) Sr–P bond lengths. Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.45 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to six equivalent Sr2+ atoms to form distorted edge-sharing PSr6 pentagonal pyramids. In the second P3- site, P3- is bonded in a distorted trigonal planar geometry to six equivalent Sr2+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1746678
title: Materials Data on Sr2CoSbO6 by Materials Project

description: Sr2CoSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent SbO6 octahedra. All Sr–O bond lengths are 2.83 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 2.01 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Co3+, and one Sb5+ atom.
DOI: 10.17188/1746679
title: Materials Data on CeTaO3 by Materials Project

description: CeTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Ce–O bond lengths are 2.87 Å. Ta3+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Ce3+ and two equivalent Ta3+ atoms.
DOI: 10.17188/1746680
title: Materials Data on Ti(NF2)3 by Materials Project

description: TiNF6N2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one TiNF6 framework. In the TiNF6 framework, Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.91 Å. N1+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 2.08 Å. F1- is bonded in a distorted linear geometry to one Ti3+ and one N1+ atom.
DOI: 10.17188/1746681
title: Materials Data on Li2Mn2Ni(PO4)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: 10.17188/1746683
title: Materials Data on Al2ZnS4 by Materials Project

description: ZnAl2S4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three ZnAl2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.24 Å) and one longer (2.62 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.41 Å) and three longer (2.56 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.24 Å) and three longer (2.32 Å) Al–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 in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form corner-sharing SAl3Zn tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.
DOI: 10.17188/1746684
title: Materials Data on Zr(PbN)4 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: 10.17188/1746685
title: Materials Data on Na2Zn2S3 by Materials Project

description: Na2Zn2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.72–3.39 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with eight ZnS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with four ZnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.90–2.96 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six ZnS4 tetrahedra, edges with five NaS6 octahedra, and edges with six ZnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.88–2.99 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three NaS6 octahedra, corners with five ZnS4 tetrahedra, edges with three NaS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of Zn–S bond distances ranging from 2.37–2.42 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four NaS6 octahedra, corners with three equivalent ZnS4 tetrahedra, edges with two NaS6 octahedra, and edges with two ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of Zn–S bond distances ranging from 2.35–2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Na1+ and three Zn2+ atoms. In the second S2- site, S2- is bonded to three Na1+ and three Zn2+ atoms to form a mixture of distorted edge and corner-sharing SNa3Zn3 pentagonal pyramids. In the third S2- site, S2- is bonded to four Na1+ and two Zn2+ atoms to form a mixture of distorted edge, face, and corner-sharing SNa4Zn2 pentagonal pyramids.
DOI: 10.17188/1746686
title: Materials Data on Ni7(Mo3P2)3 by Materials Project

description: Ni7(Mo3P2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to two Mo, five Ni, and four P atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.60–2.76 Å. There are a spread of Mo–P bond distances ranging from 2.50–2.58 Å. In the second Mo site, Mo is bonded in a 8-coordinate geometry to five Mo, four Ni, and four P atoms. There are a spread of Mo–Mo bond distances ranging from 2.90–3.00 Å. There are a spread of Mo–Ni bond distances ranging from 2.67–2.94 Å. There are a spread of Mo–P bond distances ranging from 2.44–2.58 Å. In the third Mo site, Mo is bonded in a 8-coordinate geometry to three Mo, four Ni, and four P atoms. There are one shorter (2.90 Å) and one longer (2.97 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.61–2.75 Å. There are a spread of Mo–P bond distances ranging from 2.47–2.60 Å. In the fourth Mo site, Mo is bonded in a 8-coordinate geometry to four Mo, five Ni, and four P atoms. Both Mo–Mo bond lengths are 2.83 Å. There are a spread of Mo–Ni bond distances ranging from 2.69–2.99 Å. There are a spread of Mo–P bond distances ranging from 2.46–2.59 Å. In the fifth Mo site, Mo is bonded in a distorted octahedral geometry to eight Mo and six P atoms. There are a spread of Mo–P bond distances ranging from 2.55–2.65 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Mo and three P atoms. There are a spread of Ni–P bond distances ranging from 2.19–2.22 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to five Mo and two P atoms. There are one shorter (2.21 Å) and one longer (2.26 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted linear geometry to six Mo and two equivalent P atoms. Both Ni–P bond lengths are 2.24 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four Mo and two P atoms. There are one shorter (2.21 Å) and one longer (2.26 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to six Mo and three Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Mo and three Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to seven Mo and two Ni atoms.
DOI: 10.17188/1746687
title: Materials Data on GdDyNi2 by Materials Project

description: DyGdNi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.87–2.94 Å. Gd is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.88–2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Dy, four equivalent Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Dy, three equivalent Gd, and two equivalent Ni atoms.
DOI: 10.17188/1746688
title: Materials Data on Fe3Ge2 by Materials Project

description: Fe3Ge2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to five Fe and six Ge atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.63 Å. There are three shorter (2.61 Å) and three longer (2.63 Å) Fe–Ge bond lengths. In the second Fe site, Fe is bonded to six equivalent Fe and five Ge atoms to form a mixture of distorted corner and face-sharing FeFe6Ge5 trigonal bipyramids. There are three shorter (2.31 Å) and two longer (2.46 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Fe atoms.
DOI: 10.17188/1746689
title: Materials Data on Li2B2H9N by Materials Project

description: Li2B2NH9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one N3- and five H+0.78+ atoms. The Li–N bond length is 2.01 Å. There are a spread of Li–H bond distances ranging from 1.96–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven H+0.78+ atoms. There are a spread of Li–H bond distances ranging from 1.99–2.16 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H+0.78+ atoms. The B–N bond length is 1.54 Å. There is two shorter (1.24 Å) and one longer (1.25 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.78+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H+0.78+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the third H+0.78+ site, H+0.78+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom.
DOI: 10.17188/1746690
title: Materials Data on Ce2ZrCo16 by Materials Project

description: Ce2Co16Zr1 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Zr and nineteen Co atoms. The Ce–Zr bond length is 3.18 Å. There are a spread of Ce–Co bond distances ranging from 2.64–3.30 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.89–3.29 Å. Zr is bonded in a 1-coordinate geometry to one Ce and thirteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.43–2.77 Å. There are twelve inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with four equivalent CoCe3Co9 cuboctahedra, edges with two equivalent CoCe3Co9 cuboctahedra, and faces with eight CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.53 Å. In the second Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with four equivalent CoCe3Co9 cuboctahedra, edges with two equivalent CoCe3Co9 cuboctahedra, and faces with eight CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.53 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Zr, and eight Co atoms. There are four shorter (2.45 Å) and four longer (2.47 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Zr, and eight Co atoms. There are four shorter (2.46 Å) and four longer (2.47 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a distorted linear geometry to one Ce, one Zr, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.57–2.85 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.61 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.61 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.61 Å. In the ninth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoCe3Co9 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.43 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoCe3Co9 cuboctahedra. In the eleventh Co site, Co is bonded in a 12-coordinate geometry to three Ce, one Zr, and eight Co atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded in a 12-coordinate geometry to three Ce, one Zr, and eight Co atoms.
DOI: 10.17188/1746691
title: Materials Data on K2MnN4 by Materials Project

description: K2MnN4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of K–N bond distances ranging from 2.79–3.31 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N1- atoms. There are a spread of K–N bond distances ranging from 2.78–3.09 Å. Mn2+ is bonded in a tetrahedral geometry to four N1- atoms. There is two shorter (1.67 Å) and two longer (1.69 Å) Mn–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to four K1+ and one Mn2+ atom. In the second N1- site, N1- is bonded in a distorted single-bond geometry to four K1+ and one Mn2+ atom. In the third N1- site, N1- is bonded in a distorted single-bond geometry to three K1+ and one Mn2+ atom. In the fourth N1- site, N1- is bonded in a distorted single-bond geometry to four K1+ and one Mn2+ atom.
DOI: 10.17188/1746693
title: Materials Data on Hf2CoOs by Materials Project

description: Hf2OsCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2OsCo ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Os and one Co atom. The Hf–Os bond length is 2.34 Å. The Hf–Co bond length is 2.30 Å. Os is bonded in a linear geometry to two equivalent Hf atoms. Co is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1746694
title: Materials Data on PH4BrN4 by Materials Project

description: (H2)2PN4Br crystallizes in the tetragonal P4/nbm space group. The structure is one-dimensional and consists of eight hydrogen molecules and four PN4Br ribbons oriented in the (0, 0, 1) direction. In each PN4Br ribbon, P5+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent N2- atoms. All P–N bond lengths are 1.67 Å. N2- is bonded in a 1-coordinate geometry to one P5+, one N2-, and one Br1- atom. The N–N bond length is 1.46 Å. The N–Br bond length is 3.30 Å. Br1- is bonded in a 4-coordinate geometry to four equivalent N2- atoms.