cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651565
title: Materials Data on LaCu13 by Materials Project

description: LaCu13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to twenty-four equivalent Cu atoms. All La–Cu bond lengths are 3.38 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve equivalent Cu atoms to form a mixture of corner and face-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.49 Å. In the second Cu site, Cu is bonded to two equivalent La and ten Cu atoms to form distorted CuLa2Cu10 cuboctahedra that share corners with twenty-eight CuCu12 cuboctahedra, edges with eight equivalent CuLa2Cu10 cuboctahedra, and faces with twenty-five CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.71 Å.
DOI: 10.17188/1651566
title: Materials Data on DyH3 by Materials Project

description: DyH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Dy3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Dy–H bond distances ranging from 2.13–2.48 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Dy3+ atoms. In the second H1- site, H1- is bonded in a trigonal non-coplanar geometry to three equivalent Dy3+ atoms. In the third H1- site, H1- is bonded to four equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing HDy4 tetrahedra.
DOI: 10.17188/1651567
title: Materials Data on La5Pb3S by Materials Project

description: La5Pb3S crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Pb and two equivalent S atoms. There are a spread of La–Pb bond distances ranging from 3.37–3.89 Å. Both La–S bond lengths are 2.93 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.46 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. S is bonded to six equivalent La atoms to form face-sharing SLa6 octahedra.
DOI: 10.17188/1651568
title: Materials Data on MnAg2Sn3S8 by Materials Project

description: Ag2MnSn3S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. All Mn–S bond lengths are 2.26 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.52 Å) and two longer (2.60 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.52 Å) and two longer (2.59 Å) Ag–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.13 Å. In the second Sn4+ site, Sn4+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.84 Å) and two longer (2.85 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+, one Ag1+, one Sn4+, and one S2- atom. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded to one Ag1+ and three Sn4+ atoms to form a mixture of distorted corner and edge-sharing SAgSn3 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+, one Ag1+, one Sn4+, and one S2- atom. In the fourth S2- site, S2- is bonded to one Ag1+ and three Sn4+ atoms to form a mixture of distorted corner and edge-sharing SAgSn3 trigonal pyramids.
DOI: 10.17188/1651570
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.13 Å. In the second Mg site, Mg is bonded to two equivalent Mg and eight Si atoms to form a mixture of distorted face and corner-sharing MgMg2Si8 hexagonal bipyramids. Both Mg–Mg bond lengths are 3.22 Å. There are a spread of Mg–Si bond distances ranging from 2.85–3.04 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.11 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.17 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.37 Å) and one longer (2.53 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.43 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.44 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.
DOI: 10.17188/1651571
title: Materials Data on SnH14C4(NCl2)2 by Materials Project

description: SnC4H14(NCl2)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SnC4H14(NCl2)2 clusters. Sn4+ is bonded to two equivalent N3- and four Cl1- atoms to form SnN2Cl4 octahedra that share corners with four CH3N tetrahedra. Both Sn–N bond lengths are 2.31 Å. There are two shorter (2.44 Å) and two longer (2.47 Å) Sn–Cl bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SnN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 64°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SnN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 65°. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a 1-coordinate geometry to one Sn4+, two C2-, and one H1+ atom. The N–H bond length is 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1651572
title: Materials Data on AgPtF6 by Materials Project

description: PtAgF6 is Upper Bainite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pt5+ is bonded to six F1- atoms to form PtF6 octahedra that share corners with six AgF6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Pt–F bond distances ranging from 1.95–1.97 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent PtF6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Ag–F bond distances ranging from 2.23–2.40 Å. In the second Ag1+ site, Ag1+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent PtF6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ag–F bond distances ranging from 2.24–2.41 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Pt5+ and one Ag1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pt5+ and one Ag1+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pt5+ and one Ag1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pt5+ and one Ag1+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Pt5+ and one Ag1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pt5+ and one Ag1+ atom.
DOI: 10.17188/1651573
title: Materials Data on Dy(GaFe)6 by Materials Project

description: Dy(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded to twelve Fe and eight Ga atoms to form distorted DyGa8Fe12 hexagonal bipyramids that share corners with eight equivalent DyGa8Fe12 hexagonal bipyramids, faces with twenty-four FeDy2Ga6Fe4 cuboctahedra, and faces with two equivalent DyGa8Fe12 hexagonal bipyramids. There are four shorter (3.27 Å) and eight longer (3.30 Å) Dy–Fe bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.85–2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, four equivalent Fe, and six Ga atoms to form distorted FeDy2Ga6Fe4 cuboctahedra that share corners with fourteen FeDy2Ga6Fe4 cuboctahedra, edges with seven FeDy2Ga6Fe4 cuboctahedra, faces with nine FeDy2Ga6Fe4 cuboctahedra, and faces with four equivalent DyGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.56–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Ga atoms to form distorted FeDy2Ga6Fe4 cuboctahedra that share corners with fourteen FeDy2Ga6Fe4 cuboctahedra, edges with six FeDy2Ga6Fe4 cuboctahedra, faces with ten FeDy2Ga6Fe4 cuboctahedra, and faces with four equivalent DyGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.55–2.62 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Dy, six Fe, and one Ga atom. The Ga–Dy bond length is 2.85 Å. Both Ga–Fe bond lengths are 2.63 Å. The Ga–Ga bond length is 2.82 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Dy, six Fe, and one Ga atom. The Ga–Dy bond length is 2.85 Å. All Ga–Fe bond lengths are 2.62 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Dy, six Fe, and three Ga atoms. There are one shorter (2.74 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, six Fe, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to one Dy, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.63 Å. The Ga–Ga bond length is 2.82 Å.
DOI: 10.17188/1651575
title: Materials Data on RbLaF4 by Materials Project

description: RbLaF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–2.93 Å. La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.35–2.60 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded to one Rb1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing FRbLa3 tetrahedra. In the third F1- site, F1- is bonded to two equivalent Rb1+ and two equivalent La3+ atoms to form distorted FRb2La2 tetrahedra that share corners with ten FRb2La2 tetrahedra and an edgeedge with one FRbLa3 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one La3+ atom.
DOI: 10.17188/1651576
title: Materials Data on Na3YF6 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: 10.17188/1651577
title: Materials Data on AcMg2 by Materials Project

description: Mg2Ac crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ac atoms. There are one shorter (3.12 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Ac bond distances ranging from 3.63–3.65 Å. Ac is bonded in a 12-coordinate geometry to twelve equivalent Mg and two equivalent Ac atoms. Both Ac–Ac bond lengths are 3.74 Å.
DOI: 10.17188/1651578
title: Materials Data on ZnFe4NiO8 by Materials Project

description: Fe4NiZnO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.06 Å) and three longer (2.12 Å) Ni–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.98 Å) and one longer (2.00 Å) Zn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Zn2+ atom. In the second O2- site, O2- is bonded to two equivalent Fe3+, one Ni2+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe2Ni trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom.
DOI: 10.17188/1651579
title: Materials Data on V6CuO15 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: 10.17188/1651580
title: Materials Data on Li2Ti2V3O10 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: 10.17188/1651581
title: Materials Data on CaFeAsF by Materials Project

description: CaFeAsF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Ca–As bond lengths are 3.28 Å. All Ca–F bond lengths are 2.40 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.57 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Fe2+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.
DOI: 10.17188/1651583
title: Materials Data on ThH18S2O17 by Materials Project

description: ThH18S2O17 is gamma plutonium-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two ThH18S2O17 clusters. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.58 Å. There are nine 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Th4+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Th4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two equivalent H1+ atoms.
DOI: 10.17188/1651584
title: Materials Data on EuMoO3 by Materials Project

description: EuMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Eu–O bond lengths are 2.90 Å. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.05 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu3+ and two equivalent Mo3+ atoms.
DOI: 10.17188/1651585
title: Materials Data on Zr3Co2Si3 by Materials Project

description: Zr3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.75–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to five Si4- atoms to form ZrSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent ZrSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Zr–Si bond distances ranging from 2.71–3.04 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent ZrSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent ZrSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.28–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr+2.67+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.49 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Zr+2.67+ and two equivalent Co2+ atoms.
DOI: 10.17188/1651586
title: Materials Data on NbSeN 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: 10.17188/1651587
title: Materials Data on Li2Mn3F8 by Materials Project

description: Li2Mn3F8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.66 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–F bond distances ranging from 2.12–2.21 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 trigonal pyramids. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms.