cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289081
title: Materials Data on LiTiPCO7 by Materials Project

description: LiTiCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.15 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.05 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–40°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Ti4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1289082
title: Materials Data on BiRu2O7 by Materials Project

description: Ru2BiO7 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ru+5.50+ sites. In the first Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ru–O bond distances ranging from 1.89–1.98 Å. In the second Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with two equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Ru–O bond distances ranging from 1.88–2.00 Å. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.15–2.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru+5.50+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ru+5.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ru+5.50+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ru+5.50+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1289083
title: Materials Data on LiZrPCO7 by Materials Project

description: LiZrCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.46 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.17 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Zr4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1289084
title: Materials Data on BaLaCl5 by Materials Project

description: BaLaCl5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.57 Å. La3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.76–2.98 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms.
DOI: 10.17188/1289085
title: Materials Data on SrLa2Cl8 by Materials Project

description: SrLa2Cl8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted square co-planar geometry to four Cl1- atoms. There are two shorter (3.03 Å) and two longer (3.14 Å) Sr–Cl bond lengths. La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.88–2.95 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one Sr2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent La3+ atoms.
DOI: 10.17188/1289087
title: Materials Data on LiSnPO4 by Materials Project

description: LiSnPO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. All Li–O bond lengths are 2.00 Å. Sn2+ is bonded to four equivalent O2- atoms to form distorted SnO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. All Sn–O bond lengths are 2.45 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SnO4 tetrahedra. All P–O bond lengths are 1.56 Å. O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom.
DOI: 10.17188/1289088
title: Materials Data on SbOF by Materials Project

description: SbOF crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SbOF ribbons oriented in the (1, 0, 0) direction. Sb3+ is bonded to three equivalent O2- and two equivalent F1- atoms to form distorted edge-sharing SbO3F2 square pyramids. There are one shorter (2.06 Å) and two longer (2.21 Å) Sb–O bond lengths. Both Sb–F bond lengths are 2.32 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sb3+ atoms. F1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1289089
title: Materials Data on SbOF by Materials Project

description: SbOF is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb3+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.51 Å. There are a spread of Sb–F bond distances ranging from 2.11–2.74 Å. O2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. F1- is bonded in a 1-coordinate geometry to three equivalent Sb3+ atoms.
DOI: 10.17188/1289090
title: Materials Data on K2Mg2O3 by Materials Project

description: K2Mg2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.79 Å. Mg2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mg2+ atoms to form distorted corner-sharing OK4Mg2 octahedra. The corner-sharing octahedral tilt angles are 64°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Mg2+ atoms.
DOI: 10.17188/1289091
title: Materials Data on BaYBr5 by Materials Project

description: BaYBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Br1- atoms to form BaBr7 pentagonal bipyramids that share corners with four equivalent YBr6 octahedra, edges with two equivalent YBr6 octahedra, and edges with two equivalent BaBr7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ba–Br bond distances ranging from 3.20–3.43 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two equivalent YBr6 octahedra, corners with four equivalent BaBr7 pentagonal bipyramids, and edges with two equivalent BaBr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–Br bond distances ranging from 2.75–2.86 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.
DOI: 10.17188/1289092
title: Materials Data on Ba2GdSbO6 by Materials Project

description: Ba2GdSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent SbO6 octahedra. All Ba–O bond lengths are 3.04 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.27 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Gd3+, and one Sb5+ atom.
DOI: 10.17188/1289093
title: Materials Data on Hf(MnSn)6 by Materials Project

description: Hf(MnSn)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded to eight Sn atoms to form distorted edge-sharing HfSn8 hexagonal bipyramids. There are two shorter (2.93 Å) and six longer (3.12 Å) Hf–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.71–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Hf and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to one Hf and six equivalent Mn atoms.
DOI: 10.17188/1289094
title: Materials Data on CaPbI4 by Materials Project

description: CaPbI4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CaPbI4 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent PbI6 octahedra. There are five shorter (3.18 Å) and one longer (3.19 Å) Ca–I bond lengths. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four equivalent CaI6 octahedra. There are one shorter (3.27 Å) and five longer (3.28 Å) Pb–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom.
DOI: 10.17188/1289095
title: Materials Data on PNO by Materials Project

description: PON1 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.57 Å. Both P–O bond lengths are 1.61 Å. In the second P5+ site, P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.57 Å. Both P–O bond lengths are 1.61 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1289096
title: Materials Data on BiOF by Materials Project

description: BiOF crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to two O2- and six F1- atoms. There are one shorter (2.19 Å) and one longer (2.70 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.33–2.62 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.81 Å. There are a spread of Bi–F bond distances ranging from 2.35–2.74 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.03 Å. There are a spread of Bi–F bond distances ranging from 2.65–2.75 Å. In the fourth Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to six O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.55 Å. There are one shorter (2.54 Å) and one longer (2.84 Å) Bi–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.
DOI: 10.17188/1289097
title: Materials Data on Li3BiS3 by Materials Project

description: Li3BiS3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.54 Å. Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Bi–S bond lengths are 2.59 Å. S2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Bi3+ atom.
DOI: 10.17188/1289098
title: Materials Data on Sn2OF2 by Materials Project

description: Sn2OF2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Sn2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form a mixture of distorted edge and corner-sharing SnO2F4 pentagonal pyramids. There are one shorter (2.16 Å) and one longer (2.45 Å) Sn–O bond lengths. There are two shorter (2.46 Å) and two longer (2.62 Å) Sn–F bond lengths. O2- is bonded to four equivalent Sn2+ atoms to form distorted edge-sharing OSn4 tetrahedra. F1- is bonded in a 4-coordinate geometry to four equivalent Sn2+ atoms.
DOI: 10.17188/1289099
title: Materials Data on Li4H3BrO3 by Materials Project

description: Li4(OH)3Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There is two shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. The Li–Br bond length is 2.75 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. The Li–Br bond length is 2.70 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There is two shorter (1.95 Å) and one longer (1.98 Å) Li–O bond length. The Li–Br bond length is 2.63 Å. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. Br1- is bonded in a distorted tetrahedral geometry to four Li1+ atoms.
DOI: 10.17188/1289100
title: Materials Data on Y2Bi2O7 by Materials Project

description: Y2Bi2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.38 Å. Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.08–2.34 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 Bi4+ atom. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi4+ atoms to form distorted edge-sharing OY2Bi2 trigonal pyramids. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Bi4+ atoms.
DOI: 10.17188/1289101
title: Materials Data on Ho2Ge2O7 by Materials Project

description: Ho2Ge2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho3+ is bonded to eight O2- atoms to form distorted HoO8 hexagonal bipyramids that share edges with six equivalent HoO8 hexagonal bipyramids and edges with six equivalent GeO6 octahedra. There are two shorter (2.17 Å) and six longer (2.46 Å) Ho–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and edges with six equivalent HoO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ge–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ho3+ atoms to form corner-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1289102
title: Materials Data on Ho2Ge2O7 by Materials Project

description: Ho2Ge2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form distorted HoO6 pentagonal pyramids that share corners with six equivalent GeO4 tetrahedra and edges with three equivalent HoO6 pentagonal pyramids. There are a spread of Ho–O bond distances ranging from 2.24–2.32 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six equivalent HoO6 pentagonal pyramids and a cornercorner with one GeO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1289103
title: Materials Data on Bi4O5F2 by Materials Project

description: Bi4O5F2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three O2- and two equivalent F1- atoms to form distorted BiO3F2 square pyramids that share corners with four equivalent BiO3F2 square pyramids, corners with four equivalent BiO4F trigonal bipyramids, and an edgeedge with one BiO4F trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.30 Å. There are one shorter (2.38 Å) and one longer (2.86 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded to four O2- and one F1- atom to form distorted BiO4F trigonal bipyramids that share corners with four equivalent BiO3F2 square pyramids, a cornercorner with one BiO4F trigonal bipyramid, an edgeedge with one BiO3F2 square pyramid, and an edgeedge with one BiO4F trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.06–2.40 Å. The Bi–F bond length is 2.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.