cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287892
title: Materials Data on NaZnP2HClO7 by Materials Project

description: NaZnP2O7HCl crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional and consists of eight hydrochloric acid molecules and one NaZnP2O7 framework. In the NaZnP2O7 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.70–2.95 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.64–2.92 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Na and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Na and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom.
DOI: 10.17188/1287895
title: Materials Data on Ag4Te(ClO3)2 by Materials Project

description: (Ag2O3Cl)2Te crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four tellurium molecules and one Ag2O3Cl framework. In the Ag2O3Cl framework, there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to three equivalent O2- and one Cl1- atom. All Ag–O bond lengths are 2.73 Å. The Ag–Cl bond length is 2.83 Å. In the second Ag2+ site, Ag2+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (2.38 Å) and one longer (2.55 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag2+ and one Cl1- atom. The O–Cl bond length is 1.52 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag2+ and one Cl1- atom. The O–Cl bond length is 1.50 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ag2+ and three equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms.
DOI: 10.17188/1287896
title: Materials Data on UH16C4(NO3)4 by Materials Project

description: UO2(NH4)3(CO2)4NH2OH2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve ammonium molecules; sixteen formic acid molecules; four hydroxylamine molecules; four pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules; and four water molecules.
DOI: 10.17188/1287898
title: Materials Data on Sn2H10C4N2O9F2 by Materials Project

description: (NH4)2(SnC2O4F)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules; four water molecules; and two SnC2O4F ribbons oriented in the (2, 0, 1) direction. In each SnC2O4F ribbon, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Sn–O bond distances ranging from 2.31–2.59 Å. The Sn–F bond length is 2.14 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Sn–O bond distances ranging from 2.34–2.65 Å. The Sn–F bond length is 2.09 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sn4+ and one C2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Sn4+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Sn4+ and one C2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1287900
title: Materials Data on H5C2NO3 by Materials Project

description: C2NH5O3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen formamide;formic acid molecules.
DOI: 10.17188/1287901
title: Materials Data on CuH9C4S4N by Materials Project

description: CuCS4C3NH9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four trimethylamine molecules and one CuCS4 sheet oriented in the (1, 1, 0) direction. In the CuCS4 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.34 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.35 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of C–S bond distances ranging from 1.68–1.76 Å. In the second C site, C is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of C–S bond distances ranging from 1.69–1.76 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a water-like geometry to one C and one S2- atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one S2- atom. The S–S bond length is 2.03 Å. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one C and one S2- atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C atom. In the eighth S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C atom.
DOI: 10.17188/1287903
title: Materials Data on K5YH8(CO2)8 by Materials Project

description: K5YH8(CO2)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.99 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.80 Å. There are a spread of K–O bond distances ranging from 2.77–3.28 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.31 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.44 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Y3+, and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Y3+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Y3+, and one C2+ atom.
DOI: 10.17188/1287904
title: Materials Data on SbH24C6(NCl2)3 by Materials Project

description: (CH3)3(CH3NH2)3SbCl4Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, six methane molecules, six methylammonium molecules, and two SbCl4 clusters. In each SbCl4 cluster, Sb3- is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.44–2.78 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom.
DOI: 10.17188/1287905
title: Materials Data on MnH19C6I3N2 by Materials Project

description: MnC3NH9I3C3H7NH3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylazanium molecules and four MnC3NH9I3 clusters. In each MnC3NH9I3 cluster, Mn2+ is bonded to one N3- and three I1- atoms to form MnI3N tetrahedra that share corners with three CH3N tetrahedra. The Mn–N bond length is 2.24 Å. There are a spread of Mn–I bond distances ranging from 2.66–2.70 Å. There are three 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 MnI3N tetrahedra and corners with two CH3N tetrahedra. 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 MnI3N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.48 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnI3N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one Mn2+ and three C2- atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- 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. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Mn2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Mn2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1287906
title: Materials Data on H12OsC4N(OF)3 by Materials Project

description: Os(OF)3N(CH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and eight Os(OF)3 clusters. In each Os(OF)3 cluster, Os2- is bonded in a distorted octahedral geometry to three O2- and three F1- atoms. All Os–O bond lengths are 1.73 Å. There are a spread of Os–F bond distances ranging from 1.99–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Os2- atom.
DOI: 10.17188/1287908
title: Materials Data on KAgF4 by Materials Project

description: KAgF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.76 Å. Ag3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Ag–F bond lengths are 1.96 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Ag3+ atom.
DOI: 10.17188/1287909
title: Materials Data on LiHCO2 by Materials Project

description: HCO2Li crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.99 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C2+ atom.
DOI: 10.17188/1287913
title: Materials Data on Ca6La4Ti5Cr5O30 (SG:6) 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: 10.17188/1287914
title: Materials Data on NaAuF4 by Materials Project

description: NaAuF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.50 Å. Au3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Au–F bond lengths are 1.97 Å. F1- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Au3+ atom.
DOI: 10.17188/1287915
title: Materials Data on TiP by Materials Project

description: TiP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six P3- atoms to form a mixture of corner, edge, and face-sharing TiP6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are three shorter (2.44 Å) and three longer (2.56 Å) Ti–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to six equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing PTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second P3- site, P3- is bonded to six equivalent Ti3+ atoms to form a mixture of corner and edge-sharing PTi6 octahedra.
DOI: 10.17188/1287916
title: Materials Data on SrGe2 by Materials Project

description: SrGe2 is hexagonal omega structure structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to six equivalent Ge atoms to form SrGe6 octahedra that share corners with six equivalent GeSr3Ge3 octahedra, edges with six equivalent SrGe6 octahedra, and edges with six equivalent GeSr3Ge3 octahedra. The corner-sharing octahedral tilt angles are 18°. All Sr–Ge bond lengths are 3.19 Å. Ge is bonded to three equivalent Sr and three equivalent Ge atoms to form distorted GeSr3Ge3 octahedra that share corners with three equivalent SrGe6 octahedra, corners with three equivalent GeSr3Ge3 octahedra, edges with three equivalent SrGe6 octahedra, and edges with nine equivalent GeSr3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. All Ge–Ge bond lengths are 2.61 Å.
DOI: 10.17188/1287917
title: Materials Data on Na2AgSb by Materials Project

description: Na2AgSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing NaSb4 tetrahedra. There are a spread of Na–Sb bond distances ranging from 3.21–3.39 Å. Ag1+ is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two equivalent Sb3- atoms. Both Ag–Ag bond lengths are 2.92 Å. Both Ag–Sb bond lengths are 2.73 Å. Sb3- is bonded in a distorted q6 geometry to eight equivalent Na1+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1287918
title: Materials Data on BaAg2GeS4 by Materials Project

description: BaAg2GeS4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (3.28 Å) and four longer (3.40 Å) Ba–S bond lengths. Ag1+ is bonded to four equivalent S2- atoms to form distorted AgS4 trigonal pyramids that share corners with four equivalent GeS4 tetrahedra and corners with four equivalent AgS4 trigonal pyramids. All Ag–S bond lengths are 2.62 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with eight equivalent AgS4 trigonal pyramids. All Ge–S bond lengths are 2.24 Å. S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Ag1+, and one Ge4+ atom.
DOI: 10.17188/1287919
title: Materials Data on Li3Tl by Materials Project

description: Li3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4Tl4 tetrahedra. All Li–Li bond lengths are 2.89 Å. All Li–Tl bond lengths are 2.89 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Tl atoms. All Li–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to fourteen Li atoms.