cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696392
title: Materials Data on ZrBRh3 by Materials Project

description: ZrRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Rh atoms to form ZrRh12 cuboctahedra that share corners with twelve equivalent ZrRh12 cuboctahedra, faces with six equivalent ZrRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Zr–Rh bond lengths are 2.94 Å. Rh is bonded to four equivalent Zr and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhZr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.08 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent ZrRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1696393
title: Materials Data on LiMnPO5 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: 10.17188/1696394
title: Materials Data on RbMg(BrO2)3 by Materials Project

description: RbMg(O2Br)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two RbMg(O2Br)3 sheets oriented in the (1, 0, 0) direction. Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.85 Å) and two longer (2.91 Å) Rb–O bond lengths. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.78 Å. In the second O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one Br3+ atom. The O–Br bond length is 1.75 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.78 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a square co-planar geometry to four O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1696399
title: Materials Data on MgCd by Materials Project

description: MgCd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve equivalent MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven CdCd12 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.25 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CdMg3Cd9 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, faces with two equivalent CdMg3Cd9 cuboctahedra, and faces with eighteen MgMg9Cd3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve equivalent MgMg9Cd3 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two equivalent MgMg9Cd3 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are six shorter (3.12 Å) and six longer (3.25 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve CdCd12 cuboctahedra, faces with seven MgMg9Cd3 cuboctahedra, and faces with thirteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.
DOI: 10.17188/1696400
title: Materials Data on LiCrF4 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: 10.17188/1696401
title: Materials Data on Mn(BO4)4 by Materials Project

description: Mn(B2O7)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water water molecules and two Mn(B2O7)2 clusters. In each Mn(B2O7)2 cluster, Mn is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mn–O bond distances ranging from 1.59–2.04 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn atom. In the second O site, O is bonded in a 2-coordinate geometry to one Mn and one O atom. The O–O bond length is 1.31 Å. In the third O site, O is bonded in a single-bond geometry to one Mn atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 2.01 Å. In the fifth O site, O is bonded in a single-bond geometry to one B atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one B atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one B atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one B atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B and one O atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Mn and one O atom.
DOI: 10.17188/1696402
title: Materials Data on BaAlCuNiO5 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: 10.17188/1696403
title: Materials Data on Rb2UH2(SeO5)2 by Materials Project

description: Rb2UH2(SeO5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Rb–H bond length is 3.18 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.30 Å. U6+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The U–H bond length is 2.73 Å. There are a spread of U–O bond distances ranging from 1.82–2.31 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one U6+ atom. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Se5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Se5+ atom.
DOI: 10.17188/1696404
title: Materials Data on V3(P3O10)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: 10.17188/1696409
title: Materials Data on Rb2NaVCl6 by Materials Project

description: Rb2NaVCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent VCl6 octahedra. All Rb–Cl bond lengths are 3.66 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent VCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.77 Å. V3+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–Cl bond lengths are 2.39 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one V3+ atom.
DOI: 10.17188/1696410
title: Materials Data on Sm6Ta4Al43 by Materials Project

description: Sm6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one Ta, and fifteen Al atoms. The Sm–Sm bond length is 3.49 Å. The Sm–Ta bond length is 3.53 Å. There are a spread of Sm–Al bond distances ranging from 3.08–3.52 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.72 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–3.13 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.06 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, one Ta, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Sm and nine Al atoms to form a mixture of corner and face-sharing AlSm3Al9 cuboctahedra.
DOI: 10.17188/1696411
title: Materials Data on LaMg3 by Materials Project

description: LaMg3 is Uranium Silicide structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form distorted MgLa4Mg8 cuboctahedra that share corners with twelve equivalent MgLa4Mg8 cuboctahedra, edges with eight equivalent LaMg12 cuboctahedra, edges with sixteen MgLa4Mg8 cuboctahedra, faces with four equivalent LaMg12 cuboctahedra, and faces with fourteen MgLa4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.36–3.46 Å. There are two shorter (3.42 Å) and two longer (3.43 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form distorted MgLa4Mg8 cuboctahedra that share corners with twelve equivalent MgLa4Mg8 cuboctahedra, edges with eight equivalent LaMg12 cuboctahedra, edges with sixteen MgLa4Mg8 cuboctahedra, faces with four equivalent LaMg12 cuboctahedra, and faces with fourteen MgLa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.43 Å. All Mg–La bond lengths are 3.36 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with twelve equivalent MgLa4Mg8 cuboctahedra, edges with eight equivalent LaMg12 cuboctahedra, edges with sixteen MgLa4Mg8 cuboctahedra, faces with four equivalent LaMg12 cuboctahedra, and faces with fourteen MgLa4Mg8 cuboctahedra. There are two shorter (3.44 Å) and two longer (3.45 Å) Mg–La bond lengths. La is bonded to twelve Mg atoms to form LaMg12 cuboctahedra that share corners with twelve equivalent LaMg12 cuboctahedra, edges with twenty-four MgLa4Mg8 cuboctahedra, faces with six equivalent LaMg12 cuboctahedra, and faces with twelve MgLa4Mg8 cuboctahedra.
DOI: 10.17188/1696412
title: Materials Data on PdPt by Materials Project

description: PtPd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Pt2- and six Pd2+ atoms to form a mixture of edge, corner, and face-sharing PtPd6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. All Pt–Pd bond lengths are 2.80 Å. In the second Pt2- site, Pt2- is bonded to ten equivalent Pt2- and six Pd2+ atoms to form PtPd6Pt10 cuboctahedra that share corners with twelve PtPd6Pt6 cuboctahedra, edges with sixteen PtPd6Pt6 cuboctahedra, and faces with sixteen equivalent PtPd6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.79–5.58 Å. All Pt–Pd bond lengths are 2.80 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. In the second Pd2+ site, Pd2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. In the third Pd2+ site, Pd2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. All Pd–Pt bond lengths are 2.80 Å.
DOI: 10.17188/1696413
title: Materials Data on Li2CrFe3O8 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: 10.17188/1696414
title: Materials Data on NaCoPH2(CO3)2 by Materials Project

description: NaCoPH2(CO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.95 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.26 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C1+ site, C1+ is bonded in a water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.10 Å. The C–O bond length is 1.44 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one C1+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, one C1+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Co2+, and one C1+ atom.
DOI: 10.17188/1696415
title: Materials Data on Lu(Al5Fe)2 by Materials Project

description: Lu(FeAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Lu–Fe bond lengths are 3.40 Å. There are a spread of Lu–Al bond distances ranging from 3.08–3.66 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.50–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.99 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.81 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and eight Al atoms. There are one shorter (2.58 Å) and one longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to one Lu, two equivalent Fe, and nine Al atoms to form a mixture of distorted corner and face-sharing AlLuAl9Fe2 cuboctahedra. The Al–Al bond length is 2.70 Å.
DOI: 10.17188/1696416
title: Materials Data on Al2ZnS4 by Materials Project

description: ZnAl2S4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of six ZnAl2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.25 Å) and one longer (2.60 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.41 Å) and three longer (2.55 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.25 Å) and three longer (2.30 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form corner-sharing SAl3Zn tetrahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.
DOI: 10.17188/1696417
title: Materials Data on LiTl by Materials Project

description: LiTl crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to two equivalent Li and six Tl atoms. Both Li–Li bond lengths are 2.87 Å. There are a spread of Li–Tl bond distances ranging from 2.86–3.27 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four Li and four Tl atoms. Both Li–Li bond lengths are 2.91 Å. There are two shorter (2.92 Å) and two longer (3.09 Å) Li–Tl bond lengths. In the third Li site, Li is bonded in a 9-coordinate geometry to two equivalent Li and seven Tl atoms. There are a spread of Li–Tl bond distances ranging from 2.84–3.08 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 7-coordinate geometry to seven Li atoms. In the second Tl site, Tl is bonded in a 5-coordinate geometry to five Li atoms.