cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272582
title: Materials Data on CrFe3Sn2(PO4)6 by Materials Project

description: CrFe3Sn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (2.03 Å) Cr–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.11 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.14 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.12 Å) Fe–O bond lengths. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.41 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.32 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Sn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1272583
title: Materials Data on Ba2SmSbO6 by Materials Project

description: Ba2SmSbO6 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 SmO6 octahedra, and faces with four equivalent SbO6 octahedra. All Ba–O bond lengths are 3.05 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 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 Sm–O bond lengths are 2.29 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SmO6 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 Sm3+, and one Sb5+ atom.
DOI: 10.17188/1272584
title: Materials Data on Zr2Cu by Materials Project

description: Zr2Cu crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Cu atoms. There are two shorter (2.90 Å) and two longer (3.20 Å) Zr–Cu bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Zr–Cu bond lengths are 2.67 Å. Cu is bonded in a 12-coordinate geometry to nine Zr and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.92 Å.
DOI: 10.17188/1272585
title: Materials Data on Li3Mn(CoO2)4 (SG:12) 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: 10.17188/1272586
title: Materials Data on Cs2O by Materials Project

description: Cs2O is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Cs2O sheets oriented in the (0, 0, 1) direction. Cs1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.89 Å. O2- is bonded to six equivalent Cs1+ atoms to form edge-sharing OCs6 octahedra.
DOI: 10.17188/1272587
title: Materials Data on NaCoBP2H2O9 (SG:14) 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: 10.17188/1272588
title: Materials Data on Na2O by Materials Project

description: Na2O is Cotunnite-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Na2O sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.37 Å. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.48 Å) Na–O bond lengths. O2- is bonded in a 7-coordinate geometry to seven Na1+ atoms.
DOI: 10.17188/1272589
title: Materials Data on Na5CrO4 (SG:59) 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: 10.17188/1272596
title: Materials Data on HgBr2 by Materials Project

description: HgBr2 is trigonal omega-like structured and crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of one HgBr2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Br1- atoms to form edge-sharing HgBr6 octahedra. There are three shorter (2.81 Å) and three longer (2.94 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to six Br1- atoms to form edge-sharing HgBr6 octahedra. There are three shorter (2.86 Å) and three longer (2.89 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded to six Br1- atoms to form edge-sharing HgBr6 octahedra. There are three shorter (2.82 Å) and three longer (2.93 Å) Hg–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms.
DOI: 10.17188/1272597
title: Materials Data on Cr(FeSe2)2 by Materials Project

description: Cr(FeSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent FeSe6 octahedra, edges with two equivalent CrSe6 octahedra, and faces with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are two shorter (2.53 Å) and four longer (2.56 Å) Cr–Se bond lengths. Fe+2.50+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent FeSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Fe–Se bond distances ranging from 2.40–2.67 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cr3+ and three equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cr3+ and three equivalent Fe+2.50+ atoms.
DOI: 10.17188/1272598
title: Materials Data on Sr3SbN by Materials Project

description: SbNSr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent N3- atoms. All Sr–Sb bond lengths are 3.69 Å. Both Sr–N bond lengths are 2.61 Å. Sb3- is bonded to twelve equivalent Sr2+ atoms to form SbSr12 cuboctahedra that share corners with twelve equivalent SbSr12 cuboctahedra, faces with six equivalent SbSr12 cuboctahedra, and faces with eight equivalent NSr6 octahedra. N3- is bonded to six equivalent Sr2+ atoms to form NSr6 octahedra that share corners with six equivalent NSr6 octahedra and faces with eight equivalent SbSr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1272599
title: Materials Data on AuS by Materials Project

description: AuS is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Au2+ is bonded to four equivalent S2- atoms to form corner-sharing AuS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.48 Å) Au–S bond lengths. S2- is bonded to four equivalent Au2+ atoms to form corner-sharing SAu4 tetrahedra.
DOI: 10.17188/1272600
title: Materials Data on Cd(InSe2)2 by Materials Project

description: CdIn2Se4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent In3+ atoms.
DOI: 10.17188/1272601
title: Materials Data on Ba4Hf3O10 by Materials Project

description: Ba4Hf3O10 crystallizes in the orthorhombic Cmce 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 eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, and faces with eight HfO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.98 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.10 Å) and four longer (2.11 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with five HfO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Hf–O bond distances ranging from 2.09–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to five equivalent Ba2+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OBa5Hf octahedra. The corner-sharing octahedral tilt angles are 5°.
DOI: 10.17188/1272602
title: Materials Data on LaCu6 by Materials Project

description: LaCu6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.94–3.41 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent La and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–3.11 Å. In the second Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.63 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–3.06 Å. In the fourth Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuLa3Cu9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.62 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent La and eight Cu atoms.
DOI: 10.17188/1272603
title: Materials Data on Sr3BiN by Materials Project

description: BiNSr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a linear geometry to four equivalent Bi and two equivalent N atoms. All Sr–Bi bond lengths are 3.72 Å. Both Sr–N bond lengths are 2.63 Å. Bi is bonded to twelve equivalent Sr atoms to form BiSr12 cuboctahedra that share corners with twelve equivalent BiSr12 cuboctahedra, faces with six equivalent BiSr12 cuboctahedra, and faces with eight equivalent NSr6 octahedra. N is bonded to six equivalent Sr atoms to form NSr6 octahedra that share corners with six equivalent NSr6 octahedra and faces with eight equivalent BiSr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1272604
title: Materials Data on KCu(CN)2 by Materials Project

description: KCu(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.82–3.33 Å. Cu1+ is bonded in a distorted trigonal non-coplanar geometry to two C2+ and one N3- atom. There is one shorter (1.90 Å) and one longer (1.92 Å) Cu–C bond length. The Cu–N bond length is 2.00 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent K1+, one Cu1+, and one C2+ atom.
DOI: 10.17188/1272605
title: Materials Data on AcMg3 by Materials Project

description: Mg3Ac is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Ac atoms. All Mg–Mg bond lengths are 3.34 Å. All Mg–Ac bond lengths are 3.86 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ac atoms. All Mg–Ac bond lengths are 3.34 Å. Ac is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1272606
title: Materials Data on LiI by Materials Project

description: LiI is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to four equivalent I1- atoms to form corner-sharing LiI4 tetrahedra. All Li–I bond lengths are 2.79 Å. I1- is bonded to four equivalent Li1+ atoms to form corner-sharing ILi4 tetrahedra.
DOI: 10.17188/1272607
title: Materials Data on Na(CuO)2 by Materials Project

description: NaCu2O2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.40 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three Cu+1.50+ atoms to form ONa3Cu3 octahedra that share corners with seven equivalent ONa2Cu3 square pyramids, edges with four equivalent ONa3Cu3 octahedra, and edges with two equivalent ONa2Cu3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Cu+1.50+ atoms to form distorted ONa2Cu3 square pyramids that share corners with seven equivalent ONa3Cu3 octahedra, edges with two equivalent ONa3Cu3 octahedra, and edges with two equivalent ONa2Cu3 square pyramids. The corner-sharing octahedra tilt angles range from 0–80°.
DOI: 10.17188/1272608
title: Materials Data on LiSc(SiO3)2 by Materials Project

description: LiScSi2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.55 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.27 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sc3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom.
DOI: 10.17188/1272609
title: Materials Data on LiGa(SiO3)2 by Materials Project

description: LiGaSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.54 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.15 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ga3+, and one Si4+ atom.
DOI: 10.17188/1272610
title: Materials Data on CuH10C2(N2O5)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: 10.17188/1272611
title: Materials Data on H3AuC2NCl by Materials Project

description: AuC2NH3Cl crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two AuC2NH3Cl clusters. Au1+ is bonded in a linear geometry to one C and one Cl1- atom. The Au–C bond length is 1.93 Å. The Au–Cl bond length is 2.29 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one Au1+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.41 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a linear geometry to two C atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Cl1- is bonded in a single-bond geometry to one Au1+ atom.
DOI: 10.17188/1272612
title: Materials Data on Li2O2 by Materials Project

description: Li2O2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six equivalent O atoms to form edge-sharing LiO6 octahedra. All Li–O bond lengths are 2.17 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six equivalent O atoms. All Li–O bond lengths are 1.99 Å. O is bonded in a 7-coordinate geometry to six Li and one O atom. The O–O bond length is 1.55 Å.