cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746859
title: Materials Data on CuS2(NO4)2 by Materials Project

description: Cu(SO4)2N2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight ammonia molecules and one Cu(SO4)2 ribbon oriented in the (1, -1, 1) direction. In the Cu(SO4)2 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.90 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.54 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the fourth S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S2+ atom.
DOI: 10.17188/1746860
title: Materials Data on Li2GeTeO6 by Materials Project

description: Li2GeTeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 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 six O2- atoms. There are three shorter (2.05 Å) and three longer (2.42 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.42 Å) Li–O bond lengths. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share edges with three equivalent TeO6 octahedra. There is three shorter (1.91 Å) and three longer (1.96 Å) Ge–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with three equivalent GeO6 octahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Ge4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Ge4+, and one Te6+ atom.
DOI: 10.17188/1746861
title: Materials Data on BaV8O16 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: 10.17188/1746862
title: Materials Data on Sr3Sc by Materials Project

description: Sr3Sc is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Sc atoms to form distorted SrSr8Sc4 cuboctahedra that share corners with twelve equivalent SrSr8Sc4 cuboctahedra, edges with eight equivalent ScSr12 cuboctahedra, edges with sixteen SrSr8Sc4 cuboctahedra, faces with four equivalent ScSr12 cuboctahedra, and faces with fourteen SrSr8Sc4 cuboctahedra. There are four shorter (3.93 Å) and four longer (4.01 Å) Sr–Sr bond lengths. All Sr–Sc bond lengths are 4.01 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Sc atoms to form distorted SrSr8Sc4 cuboctahedra that share corners with four equivalent SrSr8Sc4 cuboctahedra, corners with eight equivalent ScSr12 cuboctahedra, edges with twenty-four SrSr8Sc4 cuboctahedra, faces with six equivalent ScSr12 cuboctahedra, and faces with twelve SrSr8Sc4 cuboctahedra. All Sr–Sc bond lengths are 3.93 Å. Sc is bonded to twelve Sr atoms to form ScSr12 cuboctahedra that share corners with four equivalent ScSr12 cuboctahedra, corners with eight equivalent SrSr8Sc4 cuboctahedra, edges with eight equivalent ScSr12 cuboctahedra, edges with sixteen equivalent SrSr8Sc4 cuboctahedra, faces with four equivalent ScSr12 cuboctahedra, and faces with fourteen SrSr8Sc4 cuboctahedra.
DOI: 10.17188/1746863
title: Materials Data on Al2P2H6NO11 by Materials Project

description: (AlPHO5)4(NH4)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonium molecules, four water molecules, and one AlPHO5 framework. In the AlPHO5 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.86–1.93 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.81–1.90 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P+4.50+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P+4.50+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom.
DOI: 10.17188/1746864
title: Materials Data on Ba8Nb6CoO24 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: 10.17188/1746867
title: Materials Data on Li2V2CoO6 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: 10.17188/1746868
title: Materials Data on YP4NO12 by Materials Project

description: (Y(PO3)4)2N2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Y(PO3)4 framework. In the Y(PO3)4 framework, Y3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.76 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Y3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom.
DOI: 10.17188/1746869
title: Materials Data on Li5Cr2Cu3O10 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: 10.17188/1746871
title: Materials Data on Sr2NiClO3 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: 10.17188/1746874
title: Materials Data on Hf(Ti2Se5)2 by Materials Project

description: HfSe2(TiSe2)4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one HfSe2 sheet oriented in the (0, 0, 1) direction and four TiSe2 sheets oriented in the (0, 0, 1) direction. In the HfSe2 sheet, Hf4+ is bonded to six equivalent Se2- atoms to form edge-sharing HfSe6 octahedra. All Hf–Se bond lengths are 2.65 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Hf4+ atoms. In each TiSe2 sheet, Ti4+ is bonded to six Se2- atoms to form edge-sharing TiSe6 octahedra. There are a spread of Ti–Se bond distances ranging from 2.56–2.61 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1746875
title: Materials Data on CaCu2F8 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: 10.17188/1746876
title: Materials Data on LiMnP2O7 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: 10.17188/1746877
title: Materials Data on LiFeCO3F2 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: 10.17188/1746878
title: Materials Data on Li4Nb3Co3(SnO8)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: 10.17188/1746879
title: Materials Data on RbEr2Cl7 by Materials Project

description: RbEr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.48–3.68 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing ErCl7 pentagonal bipyramids. There are a spread of Er–Cl bond distances ranging from 2.68–2.79 Å. In the second Er3+ site, Er3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing ErCl7 pentagonal bipyramids. There are a spread of Er–Cl bond distances ranging from 2.68–2.72 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Er3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Er3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two Er3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Er3+ atoms.
DOI: 10.17188/1746880
title: Materials Data on CrF4 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: 10.17188/1746881
title: Materials Data on RePtN5Cl8O by Materials Project

description: ReCl6PtN3OClN2Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hexachlororhenium molecules, four N2Cl clusters, and four PtN3OCl clusters. In each N2Cl cluster, N+0.20+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.54 Å. Cl1- is bonded in a water-like geometry to two equivalent N+0.20+ atoms. In each PtN3OCl cluster, Pt2+ is bonded in a 4-coordinate geometry to three N+0.20+ and one Cl1- atom. There is one shorter (1.86 Å) and two longer (2.00 Å) Pt–N bond length. The Pt–Cl bond length is 2.41 Å. There are two inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Pt2+ atom. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Pt2+ and one O2- atom. The N–O bond length is 1.35 Å. O2- is bonded in a water-like geometry to two equivalent N+0.20+ atoms. Cl1- is bonded in a single-bond geometry to one Pt2+ atom.
DOI: 10.17188/1746882
title: Materials Data on LiMn2(BO3)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: 10.17188/1746883
title: Materials Data on Nd4Si7 by Materials Project

description: Nd4Si7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Nd–Si bond distances ranging from 3.05–3.11 Å. In the second Nd3+ site, Nd3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and edge-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.08–3.18 Å. In the third Nd3+ site, Nd3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and edge-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.09–3.23 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted q4 geometry to ten Si+1.71- atoms. There are a spread of Nd–Si bond distances ranging from 3.10–3.20 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Nd3+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. The Si–Si bond length is 2.36 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. The Si–Si bond length is 2.31 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.39 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 7-coordinate geometry to six Nd3+ and one Si+1.71- atom.
DOI: 10.17188/1746884
title: Materials Data on Er(Mg4Al3)4 by Materials Project

description: Er(Mg4Al3)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.18 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Er, and six equivalent Al atoms. The Mg–Er bond length is 3.26 Å. All Mg–Al bond lengths are 3.16 Å. Er is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Er–Al bond lengths are 3.22 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Er, and three equivalent Al atoms. There are one shorter (2.71 Å) and two longer (2.77 Å) Al–Al bond lengths.
DOI: 10.17188/1746886
title: Materials Data on LiMn3(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: 10.17188/1746887
title: Materials Data on Lu11(Ni10C)6 by Materials Project

description: Lu11Ni60C6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.78–2.95 Å. In the second Lu site, Lu is bonded in a distorted linear geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.08 Å) and eight longer (3.25 Å) Lu–Ni bond lengths. Both Lu–C bond lengths are 2.54 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Lu and one C atom. The Ni–C bond length is 1.84 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Lu and twelve Ni atoms. There are four shorter (2.58 Å) and eight longer (2.61 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a single-bond geometry to two equivalent Lu, five Ni, and one C atom. There are two shorter (2.43 Å) and two longer (2.48 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.86 Å. In the fourth Ni site, Ni is bonded to three Lu and nine Ni atoms to form distorted NiLu3Ni9 cuboctahedra that share corners with four equivalent NiLu3Ni9 cuboctahedra, corners with three equivalent CLuNi5 octahedra, edges with three equivalent NiLu3Ni9 cuboctahedra, faces with eleven equivalent NiLu3Ni9 cuboctahedra, and a faceface with one CLuNi5 octahedra. The corner-sharing octahedra tilt angles range from 28–69°. There are one shorter (2.30 Å) and two longer (2.34 Å) Ni–Ni bond lengths. C is bonded to one Lu and five Ni atoms to form distorted CLuNi5 octahedra that share corners with twelve equivalent NiLu3Ni9 cuboctahedra, a cornercorner with one CLuNi5 octahedra, and faces with four equivalent NiLu3Ni9 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1746888
title: Materials Data on Li2CuAu by Materials Project

description: Li2AuCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2AuCu ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Au and one Cu atom. The Li–Au bond length is 2.42 Å. The Li–Cu bond length is 2.39 Å. Au is bonded in a linear geometry to two equivalent Li atoms. Cu is bonded in a linear geometry to two equivalent Li atoms.