cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753882
title: Materials Data on NaMn4(AsO4)3 by Materials Project

description: NaMn4(AsO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.42 Å) and two longer (2.57 Å) Na–O bond lengths. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.21–2.33 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.17–2.72 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–63°. There is two shorter (1.72 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Mn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one As5+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Mn2+, and one As5+ atom to form a mixture of distorted corner and edge-sharing ONa2MnAs trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one As5+ atom.
DOI: 10.17188/1753883
title: Materials Data on Li2MnF6 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: 10.17188/1753884
title: Materials Data on Mg(AlGe)2 by Materials Project

description: MgAl2Ge2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to six equivalent Ge atoms to form MgGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent MgGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Mg–Ge bond lengths are 2.90 Å. Al is bonded to four equivalent Ge atoms to form AlGe4 tetrahedra that share corners with six equivalent MgGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent MgGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are three shorter (2.53 Å) and one longer (2.65 Å) Al–Ge bond lengths. Ge is bonded to three equivalent Mg and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing GeMg3Al4 pentagonal bipyramids.
DOI: 10.17188/1753885
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are one shorter (2.93 Å) and one longer (2.99 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.79–2.98 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to six equivalent Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.87 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Mg and six Si atoms. There are two shorter (2.71 Å) and two longer (2.74 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 5-coordinate geometry to five equivalent Mg and two equivalent Si atoms.
DOI: 10.17188/1753886
title: Materials Data on Nb2CuTe4 by Materials Project

description: Nb2CuTe4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with three equivalent CuTe4 tetrahedra, edges with six NbTe6 octahedra, and a faceface with one CuTe4 tetrahedra. There are a spread of Nb–Te bond distances ranging from 2.78–3.00 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with six equivalent CuTe4 tetrahedra and edges with six NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.75–2.96 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with nine NbTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, and a faceface with one NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Cu–Te bond distances ranging from 2.58–2.62 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+3.50+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the third Te2- site, Te2- is bonded to three Nb+3.50+ and one Cu1+ atom to form distorted corner-sharing TeNb3Cu tetrahedra. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1753887
title: Materials Data on Cs2U(PtS2)3 by Materials Project

description: Cs2Pt3US6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.48 Å) and four longer (3.49 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.76–4.07 Å. U6+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.72 Å) and two longer (2.75 Å) U–S bond lengths. There are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pt–S bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+, one U6+, and two Pt+1.33+ atoms. In the second S2- site, S2- is bonded to three Cs1+, one U6+, and two equivalent Pt+1.33+ atoms to form a mixture of distorted edge, face, and corner-sharing SCs3UPt2 octahedra. The corner-sharing octahedra tilt angles range from 27–83°.
DOI: 10.17188/1753888
title: Materials Data on Sb4S3N2 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: 10.17188/1753889
title: Materials Data on ZrSiAs by Materials Project

description: ZrSiAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.79–2.87 Å. Si4- is bonded in a 8-coordinate geometry to four equivalent Zr2+, two equivalent Si4-, and two equivalent As2+ atoms. Both Si–Si bond lengths are 2.47 Å. Both Si–As bond lengths are 2.68 Å. As2+ is bonded in an L-shaped geometry to two equivalent Si4- atoms.
DOI: 10.17188/1753891
title: Materials Data on Nd2S3O16 by Materials Project

description: Nd2S3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.61 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.61 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Nd and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one S atom. In the third O site, O is bonded in a distorted water-like geometry to one Nd and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Nd atom. In the seventh O site, O is bonded in a single-bond geometry to one Nd atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Nd atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one Nd and one S atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Nd and one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Nd atom.
DOI: 10.17188/1753892
title: Materials Data on In5CuSe8 by Materials Project

description: CuIn5Se8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.70 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form corner-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two equivalent In3+ atoms.
DOI: 10.17188/1753893
title: Materials Data on Gd6Mg23C by Materials Project

description: Mg23Gd6C crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and three equivalent Gd atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.43 Å. All Mg–Gd bond lengths are 3.74 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Gd atoms to form distorted MgGd4Mg8 cuboctahedra that share corners with twelve MgGd4Mg8 cuboctahedra, edges with two equivalent CGd6 octahedra, and faces with sixteen MgGd4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.91 Å. All Mg–Gd bond lengths are 3.70 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Gd atoms to form distorted MgGd3Mg9 cuboctahedra that share corners with twelve MgGd4Mg8 cuboctahedra, faces with twelve MgGd4Mg8 cuboctahedra, and a faceface with one CGd6 octahedra. All Mg–Mg bond lengths are 3.27 Å. All Mg–Gd bond lengths are 3.41 Å. Gd is bonded in a single-bond geometry to twelve Mg and one C atom. The Gd–C bond length is 2.57 Å. C is bonded to six equivalent Gd atoms to form CGd6 octahedra that share edges with twelve equivalent MgGd4Mg8 cuboctahedra and faces with eight equivalent MgGd3Mg9 cuboctahedra.
DOI: 10.17188/1753894
title: Materials Data on Li2Mn3(BO3)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: 10.17188/1753895
title: Materials Data on ZrNiH by Materials Project

description: ZrNiH crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to six equivalent Ni and four equivalent H atoms. There are four shorter (2.72 Å) and two longer (2.76 Å) Zr–Ni bond lengths. There are two shorter (2.17 Å) and two longer (2.20 Å) Zr–H bond lengths. Ni is bonded in a 10-coordinate geometry to six equivalent Zr, two equivalent Ni, and two equivalent H atoms. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–H bond lengths are 2.23 Å. H is bonded in a 6-coordinate geometry to four equivalent Zr and two equivalent Ni atoms.
DOI: 10.17188/1753896
title: Materials Data on Co5NiN4 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: 10.17188/1753897
title: Materials Data on RbLiMnP3HO10 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: 10.17188/1753900
title: Materials Data on Li4Fe2SiO7 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: 10.17188/1753902
title: Materials Data on Mg2CdN2 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: 10.17188/1753903
title: Materials Data on KCdN 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: 10.17188/1753904
title: Materials Data on Li2MnF6 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: 10.17188/1753905
title: Materials Data on In3Pb by Materials Project

description: In3Pb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded in a distorted body-centered cubic geometry to four equivalent In and four equivalent Pb atoms. All In–In bond lengths are 3.36 Å. All In–Pb bond lengths are 3.36 Å. In the second In site, In is bonded in a body-centered cubic geometry to eight equivalent In atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent In atoms.
DOI: 10.17188/1753906
title: Materials Data on CrPt(NCl)5 by Materials Project

description: CrPt(NCl)5 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CrPt(NCl)5 clusters. Cr6+ is bonded in a 2-coordinate geometry to four N+1.40- and one Cl1- atom. There is two shorter (1.61 Å) and two longer (2.29 Å) Cr–N bond length. The Cr–Cl bond length is 2.16 Å. Pt6+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Pt–Cl bond lengths. There are three inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Cr6+ atom. In the second N+1.40- site, N+1.40- is bonded in a 2-coordinate geometry to one Cr6+ and one N+1.40- atom. The N–N bond length is 1.30 Å. In the third N+1.40- site, N+1.40- is bonded in a 3-coordinate geometry to two equivalent N+1.40- and one Cl1- atom. The N–Cl bond length is 3.15 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pt6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt6+ and one N+1.40- atom.
DOI: 10.17188/1753907
title: Materials Data on Ba2TaMnO6 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: 10.17188/1753908
title: Materials Data on Ce2CN3Cl by Materials Project

description: Ce2CN3Cl crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to four N3- and four equivalent Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.58 Å) Ce–N bond lengths. All Ce–Cl bond lengths are 3.24 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to six N3- and one Cl1- atom. There are two shorter (2.32 Å) and four longer (2.59 Å) Ce–N bond lengths. The Ce–Cl bond length is 3.22 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Ce3+ and one C4+ atom. In the second N3- site, N3- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing NCe4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Ce3+ atoms.
DOI: 10.17188/1753910
title: Materials Data on Mn(Bi3O5)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1753912
title: Materials Data on Pr12(OsC3)5 by Materials Project

description: Pr12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.64 Å) and two longer (2.70 Å) Pr–C bond lengths. In the second Pr3+ site, Pr3+ is bonded to five C+1.87- atoms to form a mixture of distorted edge and corner-sharing PrC5 square pyramids. There are a spread of Pr–C bond distances ranging from 2.55–2.71 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Pr–C bond distances ranging from 2.71–2.95 Å. There are two inequivalent Os+1.60- sites. In the first Os+1.60- site, Os+1.60- is bonded in a distorted trigonal planar geometry to three C+1.87- atoms. There is one shorter (1.88 Å) and two longer (2.02 Å) Os–C bond length. In the second Os+1.60- site, Os+1.60- is bonded in a trigonal planar geometry to three equivalent C+1.87- atoms. All Os–C bond lengths are 1.91 Å. There are four inequivalent C+1.87- sites. In the first C+1.87- site, C+1.87- is bonded in a 6-coordinate geometry to four Pr3+, one Os+1.60-, and one C+1.87- atom. The C–C bond length is 1.33 Å. In the second C+1.87- site, C+1.87- is bonded to four Pr3+ and two equivalent Os+1.60- atoms to form CPr4Os2 octahedra that share corners with four equivalent CPr4Os2 octahedra and edges with four equivalent CPr5Os octahedra. The corner-sharing octahedra tilt angles range from 4–39°. In the third C+1.87- site, C+1.87- is bonded in a 5-coordinate geometry to four Pr3+ and one C+1.87- atom. In the fourth C+1.87- site, C+1.87- is bonded to five Pr3+ and one Os+1.60- atom to form a mixture of edge and corner-sharing CPr5Os octahedra. The corner-sharing octahedra tilt angles range from 8–42°.
DOI: 10.17188/1753913
title: Materials Data on Pd3S by Materials Project

description: Pd3S is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Pd and four equivalent S atoms. All Pd–Pd bond lengths are 2.71 Å. All Pd–S bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent S atoms. All Pd–S bond lengths are 3.13 Å. S is bonded in a body-centered cubic geometry to fourteen Pd atoms.
DOI: 10.17188/1753914
title: Materials Data on LuOF by Materials Project

description: LuOF is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded to four equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing LuO4F3 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.18–2.23 Å. There are a spread of Lu–F bond distances ranging from 2.24–2.38 Å. O2- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms.
DOI: 10.17188/1753915
title: Materials Data on Cs2GaCuCl6 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