cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719902
title: Materials Data on MgAg4 by Materials Project

description: MgAg4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Ag atoms to form distorted MgAg6 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, edges with six equivalent MgAg6 cuboctahedra, and edges with six equivalent AgAg12 cuboctahedra. All Mg–Ag bond lengths are 2.89 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Mg and three equivalent Ag atoms to form a mixture of distorted corner and edge-sharing AgMg3Ag3 cuboctahedra. All Ag–Ag bond lengths are 2.93 Å. In the second Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent MgAg6 cuboctahedra, corners with fifteen AgMg3Ag3 cuboctahedra, edges with three equivalent MgAg6 cuboctahedra, edges with twenty-one AgMg3Ag3 cuboctahedra, and faces with twelve equivalent AgAg12 cuboctahedra. There are three shorter (2.90 Å) and six longer (3.02 Å) Ag–Ag bond lengths.
DOI: 10.17188/1719903
title: Materials Data on Nd6Al43Mo4 by Materials Project

description: Nd6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one Mo, and fifteen Al atoms. The Nd–Nd bond length is 3.46 Å. The Nd–Mo bond length is 3.56 Å. There are a spread of Nd–Al bond distances ranging from 3.10–3.50 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted q6 geometry to two equivalent Nd and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.72 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.84 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Nd, two Mo, and three equivalent Al atoms. There are one shorter (2.82 Å) and two longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Nd and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.87 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one Mo, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.91 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded to three equivalent Nd and nine Al atoms to form a mixture of corner and face-sharing AlNd3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one Mo, and seven Al atoms. The Al–Al bond length is 2.85 Å.
DOI: 10.17188/1719906
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Sn atoms to form distorted MgMg8Sn4 cuboctahedra that share corners with eighteen MgMg8Sn4 cuboctahedra, edges with eight equivalent SnMg9Sn3 cuboctahedra, edges with ten MgMg8Sn4 cuboctahedra, faces with eight equivalent SnMg9Sn3 cuboctahedra, and faces with twelve MgMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.25 Å. All Mg–Sn bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sn atoms to form distorted MgMg8Sn4 cuboctahedra that share corners with eighteen MgMg8Sn4 cuboctahedra, edges with eight equivalent SnMg9Sn3 cuboctahedra, edges with ten MgMg8Sn4 cuboctahedra, faces with eight equivalent SnMg9Sn3 cuboctahedra, and faces with twelve MgMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.25 Å. All Mg–Sn bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to six Mg and six equivalent Sn atoms to form distorted MgMg6Sn6 cuboctahedra that share corners with six equivalent MgMg6Sn6 cuboctahedra, corners with twelve equivalent SnMg9Sn3 cuboctahedra, edges with eighteen MgMg8Sn4 cuboctahedra, faces with eight equivalent SnMg9Sn3 cuboctahedra, and faces with twelve MgMg8Sn4 cuboctahedra. All Mg–Sn bond lengths are 3.24 Å. In the fourth Mg site, Mg is bonded to eight Mg and four equivalent Sn atoms to form distorted MgMg8Sn4 cuboctahedra that share corners with eighteen MgMg8Sn4 cuboctahedra, edges with eight equivalent SnMg9Sn3 cuboctahedra, edges with ten MgMg8Sn4 cuboctahedra, faces with eight equivalent SnMg9Sn3 cuboctahedra, and faces with twelve MgMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.25 Å. All Mg–Sn bond lengths are 3.20 Å. Sn is bonded to nine Mg and three equivalent Sn atoms to form distorted SnMg9Sn3 cuboctahedra that share corners with six equivalent MgMg6Sn6 cuboctahedra, corners with twelve equivalent SnMg9Sn3 cuboctahedra, edges with six equivalent SnMg9Sn3 cuboctahedra, edges with twelve MgMg8Sn4 cuboctahedra, faces with four equivalent SnMg9Sn3 cuboctahedra, and faces with sixteen MgMg8Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.24 Å.
DOI: 10.17188/1719907
title: Materials Data on Lu(CrFe5)2 by Materials Project

description: Lu(CrFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Lu–Cr bond lengths are 3.09 Å. There are a spread of Lu–Fe bond distances ranging from 2.98–3.17 Å. Cr is bonded in a 9-coordinate geometry to one Lu, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.22 Å. There are a spread of Cr–Fe bond distances ranging from 2.56–2.84 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Lu, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.65 Å. In the second Fe site, Fe is bonded to two equivalent Lu, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2Cr2Fe8 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Lu, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2Cr2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.56 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Lu, four equivalent Cr, and nine Fe atoms. The Fe–Fe bond length is 2.35 Å.
DOI: 10.17188/1719908
title: Materials Data on Rb3H(SeO4)2 by Materials Project

description: Rb3H(SeO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (2.95 Å) and four longer (3.07 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.27 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one Se6+ atom.
DOI: 10.17188/1719909
title: Materials Data on Sr2CoO4 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: 10.17188/1719911
title: Materials Data on Ca4TiMn3O12 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: 10.17188/1719912
title: Materials Data on KAuBr3 by Materials Project

description: KAuBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with eight equivalent AuBr6 octahedra. All K–Br bond lengths are 3.83 Å. Au2+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.71 Å. Br1- is bonded to four equivalent K1+ and two equivalent Au2+ atoms to form a mixture of distorted edge, face, and corner-sharing BrK4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1719914
title: Materials Data on Ca5Sn8S21 by Materials Project

description: Ca5Sn8S21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.51 Å. In the second Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share corners with seven SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.80–3.02 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.98–3.37 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three SnS4 tetrahedra and corners with two equivalent CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.37–2.45 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and a cornercorner with one CaS5 trigonal bipyramid. There are two shorter (2.38 Å) and two longer (2.47 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three SnS4 tetrahedra and corners with two equivalent CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.35–2.46 Å. In the fourth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three SnS4 tetrahedra and corners with two equivalent CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.34–2.47 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Sn4+ atoms. In the seventh S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ca2+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom.
DOI: 10.17188/1719915
title: Materials Data on C 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: 10.17188/1719916
title: Materials Data on V6O11F 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: 10.17188/1719917
title: Materials Data on Li2Mo4O13 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: 10.17188/1719918
title: Materials Data on AlAu4 by Materials Project

description: Au4Al crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to three equivalent Au and three equivalent Al atoms. There are one shorter (2.96 Å) and two longer (2.97 Å) Au–Au bond lengths. There are one shorter (2.58 Å) and two longer (2.68 Å) Au–Al bond lengths. In the second Au site, Au is bonded in a distorted q6 geometry to ten Au atoms. There are a spread of Au–Au bond distances ranging from 2.88–2.97 Å. Al is bonded in a 6-coordinate geometry to six equivalent Au atoms.
DOI: 10.17188/1719919
title: Materials Data on Ba3Au2 by Materials Project

description: Ba3Au2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in an octahedral geometry to six equivalent Au atoms. All Ba–Au bond lengths are 3.48 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Au atoms. There are three shorter (3.43 Å) and three longer (3.55 Å) Ba–Au bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to five equivalent Au atoms. There are a spread of Ba–Au bond distances ranging from 3.40–4.06 Å. Au is bonded in a 7-coordinate geometry to eight Ba and one Au atom. The Au–Au bond length is 3.29 Å.
DOI: 10.17188/1719920
title: Materials Data on Na4Eu2SiAs4 by Materials Project

description: Na4Eu2SiAs4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.12–3.30 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with two equivalent NaAs4 trigonal pyramids, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.95–3.18 Å. In the third Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent SiAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with two equivalent NaAs4 trigonal pyramids, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.92–3.15 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with four equivalent NaAs4 tetrahedra, corners with four equivalent NaAs4 trigonal pyramids, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.98–3.20 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Eu–As bond distances ranging from 3.09–3.57 Å. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Eu–As bond distances ranging from 3.08–3.48 Å. Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share corners with four NaAs4 tetrahedra, corners with two equivalent NaAs4 trigonal pyramids, edges with two NaAs4 tetrahedra, and an edgeedge with one NaAs4 trigonal pyramid. There are a spread of Si–As bond distances ranging from 2.40–2.45 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Eu2+, and one Si4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four Na1+, four Eu2+, and one Si4+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Eu2+, and one Si4+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Eu2+, and one Si4+ atom.
DOI: 10.17188/1719921
title: Materials Data on Sr2CoSbO6 by Materials Project

description: Sr2CoSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.18 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Co–O bond distances ranging from 1.92–2.09 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are four shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Co3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Co3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Co3+, and one Sb5+ atom.
DOI: 10.17188/1719922
title: Materials Data on CsBaI3 by Materials Project

description: CsBaI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 4.05–4.40 Å. Ba2+ is bonded to six I1- atoms to form edge-sharing BaI6 octahedra. There are a spread of Ba–I bond distances ranging from 3.37–3.51 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Ba2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent Ba2+ atoms. In the third I1- site, I1- is bonded to four equivalent Cs1+ and one Ba2+ atom to form a mixture of distorted corner and edge-sharing ICs4Ba square pyramids.
DOI: 10.17188/1719925
title: Materials Data on TaSeS by Materials Project

description: TaSeS is trigonal omega-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one TaSeS sheet oriented in the (0, 0, 1) direction. Ta4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form edge-sharing TaSe3S3 octahedra. All Ta–Se bond lengths are 2.62 Å. All Ta–S bond lengths are 2.49 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. S2- is bonded in a distorted T-shaped geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1719927
title: Materials Data on Rb2V(OF2)2 by Materials Project

description: Rb2V(OF2)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to four O and eight F atoms. There are two shorter (3.19 Å) and two longer (3.28 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 3.00–3.39 Å. V is bonded in an octahedral geometry to two O and four F atoms. There is one shorter (1.68 Å) and one longer (1.97 Å) V–O bond length. There is two shorter (1.87 Å) and two longer (1.90 Å) V–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to four equivalent Rb and one V atom. In the second O site, O is bonded in a single-bond geometry to four equivalent Rb and one V atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to four equivalent Rb and one V atom. In the second F site, F is bonded in a distorted single-bond geometry to four equivalent Rb and one V atom.
DOI: 10.17188/1719928
title: Materials Data on BaLa(CoO3)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: 10.17188/1719929
title: Materials Data on La2Fe4Sb5 by Materials Project

description: La2Fe4Sb5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.43 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.64 Å. There are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded in a 2-coordinate geometry to two Sb3- atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Fe–Sb bond lengths. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing FeSb4 tetrahedra. There are a spread of Fe–Sb bond distances ranging from 2.65–2.68 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing FeSb4 tetrahedra. There are a spread of Fe–Sb bond distances ranging from 2.63–2.69 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing FeSb4 tetrahedra. There are a spread of Fe–Sb bond distances ranging from 2.52–2.58 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb3- atoms. There are two shorter (3.11 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb3- atoms. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent La3+ and three Fe+2.25+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Fe+2.25+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to one La3+ and six Fe+2.25+ atoms.