cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655347
title: Materials Data on Mg6GaBO8 by Materials Project

description: Mg6GaBO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.16 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent GaO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent GaO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mg–O bond distances ranging from 2.07–2.23 Å. Ga is bonded to six O atoms to form GaO6 octahedra that share corners with four equivalent GaO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.13 Å) Ga–O bond lengths. B is bonded in a square co-planar geometry to four O atoms. All B–O bond lengths are 2.13 Å. There are five inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and one Ga atom to form OMg4Ga square pyramids that share corners with four OMg4B2 octahedra, corners with five equivalent OMg4Ga square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 83°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with eight OMg4B2 octahedra, and edges with four equivalent OMg4Ga square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to four Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with six OMg4B2 octahedra, corners with four equivalent OMg4Ga square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to four Mg and two equivalent Ga atoms to form OMg4Ga2 octahedra that share corners with six OMg4B2 octahedra, edges with eight OMg6 octahedra, and edges with four equivalent OMg4Ga square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with six OMg4Ga2 octahedra, corners with four equivalent OMg4Ga square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.07 Å.
DOI: 10.17188/1655348
title: Materials Data on Te2Mo3W(SeS2)2 by Materials Project

description: MoTe2MoSe2WS2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one MoSe2 sheet oriented in the (0, 0, 1) direction; one MoTe2 sheet oriented in the (0, 0, 1) direction; and one WS2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.67+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo+4.67+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the MoTe2 sheet, Mo+4.67+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.70 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.45 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1655349
title: Materials Data on Ba3Fe2TeO5 by Materials Project

description: Ba3Fe2TeO5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.91–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four equivalent Te2- and four O2- atoms. All Ba–Te bond lengths are 3.56 Å. All Ba–O bond lengths are 2.72 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.09 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1655350
title: Materials Data on GdLuRu2 by Materials Project

description: LuGdRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Lu–Ru bond lengths are 2.93 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Gd–Ru bond lengths are 2.93 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Gd atoms.
DOI: 10.17188/1655351
title: Materials Data on Hg3Sb3H6C2Se8N by Materials Project

description: Hg3Sb3Se8N(CH3)2 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional and consists of four dimethylamine molecules and one Hg3Sb3Se8 framework. In the Hg3Sb3Se8 framework, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form corner-sharing HgSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Hg–Se bond lengths. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form corner-sharing HgSe4 tetrahedra. There are one shorter (2.68 Å) and three longer (2.74 Å) Hg–Se bond lengths. There are two inequivalent Sb+0.33- sites. In the first Sb+0.33- site, Sb+0.33- is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.58–2.65 Å. In the second Sb+0.33- site, Sb+0.33- is bonded in a distorted T-shaped geometry to three Se2- atoms. All Sb–Se bond lengths are 2.62 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one Sb+0.33- atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb+0.33- atom. In the third Se2- site, Se2- is bonded in a water-like geometry to two equivalent Sb+0.33- atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb+0.33- atom. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Hg2+ and one Sb+0.33- atom.
DOI: 10.17188/1655352
title: Materials Data on TcPt by Materials Project

description: TcPt crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tc2+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms. All Tc–Pt bond lengths are 2.76 Å. Pt2- is bonded to six equivalent Tc2+ and six equivalent Pt2- atoms to form a mixture of distorted corner, edge, and face-sharing PtTc6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.78 Å.
DOI: 10.17188/1655354
title: Materials Data on Zn(C4N3)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: 10.17188/1655355
title: Materials Data on Y2Zr2O7 by Materials Project

description: Y2Zr2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with four equivalent ZrO5 trigonal bipyramids, edges with three equivalent YO6 pentagonal pyramids, and edges with two equivalent ZrO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.22–2.36 Å. Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with four equivalent YO6 pentagonal pyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with two equivalent YO6 pentagonal pyramids, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 1.98–2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+ and one Zr4+ atom. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form distorted edge-sharing OY2Zr2 trigonal pyramids. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1655356
title: Materials Data on Ag3S(NO)3 by Materials Project

description: Ag3S(NO)3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two Ag3S(NO)3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two N+1.67+ atoms. There are one shorter (2.01 Å) and one longer (2.17 Å) Ag–N bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two N+1.67+ atoms. There are one shorter (2.15 Å) and one longer (2.19 Å) Ag–N bond lengths. There are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded to three Ag1+ and one S2- atom to form distorted corner-sharing NAg3S tetrahedra. The N–S bond length is 1.60 Å. In the second N+1.67+ site, N+1.67+ is bonded to two equivalent Ag1+, one S2-, and one O2- atom to form distorted corner-sharing NAg2SO tetrahedra. The N–S bond length is 1.92 Å. The N–O bond length is 1.24 Å. In the third N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Ag1+ atom. S2- is bonded in a distorted tetrahedral geometry to two N+1.67+ and two equivalent O2- atoms. Both S–O bond lengths are 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1655357
title: Materials Data on Ga4Cu9 by Materials Project

description: Cu9Ga4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four equivalent Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.76 Å. All Cu–Ga bond lengths are 2.75 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.79 Å. There are a spread of Cu–Ga bond distances ranging from 2.53–2.61 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. All Cu–Cu bond lengths are 2.67 Å. There are three shorter (2.57 Å) and three longer (2.62 Å) Cu–Ga bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Ga atoms. There are three shorter (2.58 Å) and three longer (2.60 Å) Cu–Cu bond lengths. All Cu–Ga bond lengths are 2.59 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to nine Cu and three equivalent Ga atoms. All Cu–Ga bond lengths are 2.48 Å. In the sixth Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and six Ga atoms. The Cu–Cu bond length is 2.51 Å. There are four shorter (2.54 Å) and two longer (2.83 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Cu atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to eleven Cu atoms.
DOI: 10.17188/1655358
title: Materials Data on Mn2OF3 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: 10.17188/1655360
title: Materials Data on Ti2CuS4 by Materials Project

description: CuTi2S4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with eight equivalent TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ti–S bond distances ranging from 2.41–2.61 Å. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four equivalent TiS6 octahedra, corners with four equivalent CuS6 octahedra, edges with four equivalent TiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cu–S bond distances ranging from 2.42–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ti+3.50+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti+3.50+ and one Cu1+ atom.
DOI: 10.17188/1655361
title: Materials Data on CeS4(N2O9)2 by Materials Project

description: Ce(SO4)4(N2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four oxygen molecules, and two Ce(SO4)4 clusters. In each Ce(SO4)4 cluster, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.51 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the fourth S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and one S4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and one S4+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and one S4+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.
DOI: 10.17188/1655362
title: Materials Data on Li4Cr3CoO8 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: 10.17188/1655363
title: Materials Data on Fe2H4O2F5 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: 10.17188/1655364
title: Materials Data on Ca2Al2Si(HO4)2 by Materials Project

description: Ca2Al2Si(HO4)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and edges with three equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.53 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There is two shorter (1.76 Å) and two longer (1.79 Å) Al–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Si–O bond lengths are 1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1655365
title: Materials Data on Ho3Tl5 by Materials Project

description: Ho3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Ho–Tl bond distances ranging from 3.06–3.49 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Ho–Tl bond distances ranging from 3.21–3.50 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five Ho and six Tl atoms. There are two shorter (3.24 Å) and four longer (3.27 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Ho and four Tl atoms. There are two shorter (3.22 Å) and one longer (3.30 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Ho and four Tl atoms.
DOI: 10.17188/1655366
title: Materials Data on MgCuPb by Materials Project

description: MgCuPb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to four equivalent Cu and six equivalent Pb atoms. All Mg–Cu bond lengths are 2.77 Å. All Mg–Pb bond lengths are 3.20 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pb atoms. All Cu–Pb bond lengths are 2.77 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Mg and four equivalent Cu atoms.
DOI: 10.17188/1655367
title: Materials Data on PrSiPd2 by Materials Project

description: PrPd2Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to ten equivalent Pd and three equivalent Si atoms. There are a spread of Pr–Pd bond distances ranging from 3.02–3.63 Å. There are one shorter (3.10 Å) and two longer (3.12 Å) Pr–Si bond lengths. Pd is bonded in a 12-coordinate geometry to five equivalent Pr, four equivalent Pd, and three equivalent Si atoms. There are a spread of Pd–Pd bond distances ranging from 2.75–3.18 Å. There are a spread of Pd–Si bond distances ranging from 2.54–2.69 Å. Si is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Pd atoms.
DOI: 10.17188/1655368
title: Materials Data on Li2Fe2SiO6 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: 10.17188/1655369
title: Materials Data on KBC3N3F by Materials Project

description: KBC3N3F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KBC3N3F sheet oriented in the (0, 1, 0) direction. K1+ is bonded to six N3- and one F1- atom to form distorted edge-sharing KN6F pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.98–3.14 Å. The K–F bond length is 2.89 Å. B3+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.43 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. F1- is bonded in a distorted single-bond geometry to one K1+ and one B3+ atom.