cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289127
title: Materials Data on TbPrO4 by Materials Project

description: TbPrO4 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.39 Å) and two longer (2.41 Å) Tb–O bond lengths. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OTb2Pr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OTb2Pr2 tetrahedra.
DOI: 10.17188/1289129
title: Materials Data on Nd4O3F7 by Materials Project

description: Nd4O3F7 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted q6 geometry to three O and six F atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.54 Å. There are a spread of Nd–F bond distances ranging from 2.41–2.56 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to three O and six F atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.49 Å. There are a spread of Nd–F bond distances ranging from 2.44–2.67 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Nd atoms to form ONd4 tetrahedra that share corners with eight FNd4 tetrahedra, edges with two equivalent FNd4 tetrahedra, and edges with four ONd4 tetrahedra. In the second O site, O is bonded to four Nd atoms to form ONd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with four equivalent FNd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with four FNd4 tetrahedra. In the third O site, O is bonded to four Nd atoms to form ONd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with eight FNd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent FNd4 tetrahedra. There are five inequivalent F sites. In the first F site, F is bonded to four Nd atoms to form FNd4 tetrahedra that share corners with four equivalent FNd4 tetrahedra, corners with eight ONd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent FNd4 tetrahedra. In the second F site, F is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the third F site, F is bonded to four Nd atoms to form FNd4 tetrahedra that share corners with four equivalent FNd4 tetrahedra, corners with eight ONd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent FNd4 tetrahedra. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the fifth F site, F is bonded to four Nd atoms to form FNd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with eight FNd4 tetrahedra, and edges with four ONd4 tetrahedra.
DOI: 10.17188/1289130
title: Materials Data on KTmO2 by Materials Project

description: KTmO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent TmO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent TmO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All K–O bond lengths are 2.80 Å. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent TmO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Tm–O bond lengths are 2.28 Å. O2- is bonded to three equivalent K1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OK3Tm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289131
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.57–3.60 Å. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.40–3.51 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the third I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the fourth I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra.
DOI: 10.17188/1289132
title: Materials Data on Li4SbS4 by Materials Project

description: Li4SbS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S+1.75- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S+1.75- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.55 Å. Sb3+ is bonded to four S+1.75- atoms to form SbS4 tetrahedra that share corners with sixteen LiS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.53 Å) Sb–S bond lengths. There are two inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded to four Li1+ and one Sb3+ atom to form corner-sharing SLi4Sb trigonal bipyramids. In the second S+1.75- site, S+1.75- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom.
DOI: 10.17188/1289133
title: Materials Data on EuHfO3 by Materials Project

description: EuHfO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ 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 HfO6 octahedra. All Eu–O bond lengths are 2.92 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1289134
title: Materials Data on Li5InO4 by Materials Project

description: Li5InO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.37 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent InO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, and edges with four equivalent LiO4 trigonal pyramids. There is two shorter (1.95 Å) and two longer (2.04 Å) Li–O bond length. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, and edges with four equivalent LiO4 trigonal pyramids. There are two shorter (2.06 Å) and two longer (2.09 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one In3+ atom to form a mixture of corner and edge-sharing OLi5In octahedra. The corner-sharing octahedra tilt angles range from 64–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one In3+ atom.
DOI: 10.17188/1289135
title: Materials Data on NbOF3 by Materials Project

description: NbOF3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two NbOF3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.92 Å) and one longer (1.97 Å) Nb–O bond length. There are two shorter (1.88 Å) and two longer (2.14 Å) Nb–F bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1289137
title: Materials Data on Ba2YF7 by Materials Project

description: Ba2YF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.92 Å. Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.28–2.54 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Y3+ atom.
DOI: 10.17188/1289138
title: Materials Data on Hf2P2O9 by Materials Project

description: Hf2P2O9 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Hf4+ is bonded to seven O2- atoms to form HfO7 pentagonal bipyramids that share a cornercorner with one HfO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, edges with two equivalent HfO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 1.94–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent HfO7 pentagonal bipyramids and an edgeedge with one HfO7 pentagonal bipyramid. There is two shorter (1.51 Å) and two longer (1.58 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hf4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Hf4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Hf4+ and one P5+ atom.
DOI: 10.17188/1289139
title: Materials Data on Li3BiO3 by Materials Project

description: Li3BiO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.91 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.02 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.06 Å. Bi3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.16 Å. O2- is bonded in a 4-coordinate geometry to three Li1+ and one Bi3+ atom.
DOI: 10.17188/1289140
title: Materials Data on Rb2SnO3 by Materials Project

description: Rb2SnO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.18 Å. Sn4+ is bonded to five O2- atoms to form distorted edge-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.96–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Sn4+ atom.
DOI: 10.17188/1289141
title: Materials Data on CsTmO2 by Materials Project

description: CsTmO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.08 Å. Tm3+ is bonded to six equivalent O2- atoms to form edge-sharing TmO6 octahedra. All Tm–O bond lengths are 2.31 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Tm3+ atoms.
DOI: 10.17188/1289142
title: Materials Data on LaErO3 by Materials Project

description: LaErO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form corner-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Er–O bond distances ranging from 2.23–2.28 Å. La3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent La3+ atoms. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent La3+ atoms to form distorted corner-sharing OLa2Er2 trigonal pyramids.
DOI: 10.17188/1289143
title: Materials Data on NbOF3 by Materials Project

description: NbOF3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbOF3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There is one shorter (1.82 Å) and one longer (2.05 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.90–2.34 Å. In the second Nb5+ site, Nb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There is one shorter (1.83 Å) and one longer (2.06 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.89–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1289144
title: Materials Data on Cs2Sr2O3 by Materials Project

description: Cs2Sr2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.42 Å. Sr2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing SrO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.41–2.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Cs1+ and two equivalent Sr2+ atoms to form corner-sharing OCs4Sr2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three equivalent Sr2+ atoms.
DOI: 10.17188/1289145
title: Materials Data on Cs2CaO2 by Materials Project

description: Cs2CaO2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.28 Å. Ca2+ is bonded to four equivalent O2- atoms to form distorted edge-sharing CaO4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Ca–O bond lengths. O2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1289147
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–3.75 Å. Ca2+ is bonded to six I1- atoms to form distorted edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.10–3.26 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing IBa2Ca2 tetrahedra.
DOI: 10.17188/1289148
title: Materials Data on Ca(ClO3)2 by Materials Project

description: Ca(ClO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.62 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.53 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.50 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1289149
title: Materials Data on CaY2O4 by Materials Project

description: CaY2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. All Ca–O bond lengths are 2.31 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent YO6 octahedra. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. O2- is bonded to one Ca2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OCaY3 trigonal pyramids.
DOI: 10.17188/1289150
title: Materials Data on Na6MgO4 by Materials Project

description: Na6MgO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent MgO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and an edgeedge with one MgO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent NaO4 trigonal pyramids and edges with three equivalent NaO4 trigonal pyramids. There is one shorter (1.98 Å) and three longer (2.01 Å) Mg–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to seven Na1+ and one Mg2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Mg2+ atom.
DOI: 10.17188/1289151
title: Materials Data on Li3(FeS2)2 by Materials Project

description: Li3Fe2S4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–3.22 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four equivalent FeS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.58–2.76 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent FeS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. All Fe–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Li1+ and two equivalent Fe+2.50+ atoms.