cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743725
title: Materials Data on KNd(SeO4)2 by Materials Project

description: KNd(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.38 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.76 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ 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 Se6+ site, Se6+ 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Nd3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Nd3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nd3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nd3+, and one Se6+ atom.
DOI: 10.17188/1743726
title: Materials Data on Sm2Ni17 by Materials Project

description: Sm2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.92–3.21 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.85–3.13 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Sm and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.35–2.71 Å. In the second Ni site, Ni is bonded to two equivalent Sm and ten Ni atoms to form NiSm2Ni10 cuboctahedra that share corners with fourteen NiSm2Ni10 cuboctahedra, edges with six equivalent NiSm3Ni9 cuboctahedra, and faces with ten NiSm2Ni10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.41 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Sm and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.54 Å. In the fourth Ni site, Ni is bonded to three Sm and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiSm3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.41 Å.
DOI: 10.17188/1743728
title: Materials Data on Li2VCrP2(HO5)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: 10.17188/1743729
title: Materials Data on PrGePd by Materials Project

description: PrPdGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.08–3.33 Å. There are a spread of Pr–Ge bond distances ranging from 3.18–3.37 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Pr, one Pd, and three equivalent Ge atoms. The Pd–Pd bond length is 2.93 Å. There are two shorter (2.57 Å) and one longer (3.03 Å) Pd–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Pr, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.58 Å.
DOI: 10.17188/1743730
title: Materials Data on Cs2ScAuI6 by Materials Project

description: Cs2ScAuI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent AuI6 octahedra. All Cs–I bond lengths are 4.21 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.92 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 3.04 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Sc3+, and one Au1+ atom.
DOI: 10.17188/1743731
title: Materials Data on Mn5(Si2O7)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: 10.17188/1743733
title: Materials Data on SnBi3 by Materials Project

description: SnBi3 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Bi sheets oriented in the (0, 0, 1) direction and two SnBi sheets oriented in the (0, 0, 1) direction. In each Bi sheet, Bi is bonded in a distorted square co-planar geometry to four equivalent Bi atoms. All Bi–Bi bond lengths are 3.32 Å. In each SnBi sheet, Sn is bonded in a square co-planar geometry to four equivalent Bi atoms. All Sn–Bi bond lengths are 3.32 Å. Bi is bonded in a square co-planar geometry to four equivalent Sn atoms.
DOI: 10.17188/1743735
title: Materials Data on FeCo9 by Materials Project

description: FeCo9 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded in a distorted q6 geometry to ten Co atoms. There are eight shorter (2.39 Å) and two longer (2.43 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to two equivalent Fe and eight equivalent Co atoms. All Co–Co bond lengths are 2.39 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to one Fe and five Co atoms. There are two shorter (2.27 Å) and two longer (2.43 Å) Co–Co bond lengths.
DOI: 10.17188/1743736
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Ibam space group. The structure is zero-dimensional and consists of four CeSe2 clusters. Ce4+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Ce–Se bond lengths are 2.53 Å. Se2- is bonded in a single-bond geometry to one Ce4+ atom.
DOI: 10.17188/1743737
title: Materials Data on Rb2SmBr5 by Materials Project

description: Rb2SmBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.48–3.78 Å. Sm3+ is bonded to seven Br1- atoms to form distorted edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.91–3.02 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Sm3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Sm3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent Rb1+ and one Sm3+ atom to form a mixture of distorted edge, face, and corner-sharing BrRb4Sm trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent Rb1+ and one Sm3+ atom to form a mixture of distorted edge, face, and corner-sharing BrRb4Sm trigonal bipyramids.
DOI: 10.17188/1743738
title: Materials Data on BaPr2In2O7 by Materials Project

description: BaPr2In2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.24 Å. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.72 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There are a spread of In–O bond distances ranging from 2.14–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Pr3+, and two equivalent In3+ atoms to form distorted edge-sharing OBa2Pr2In2 octahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one In3+ atom.
DOI: 10.17188/1743739
title: Materials Data on Y6Al2SiS14 by Materials Project

description: Y6Al2SiS14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–2.97 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.09 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.42 Å) and three longer (2.49 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.26 Å) Al–S bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. All Si–S bond lengths are 2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the second S2- site, S2- is bonded to three equivalent Y3+ and one Al3+ atom to form distorted corner-sharing SY3Al tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded to three Y3+ and one Al3+ atom to form distorted SY3Al trigonal pyramids that share corners with three SY3Si tetrahedra and edges with two equivalent SY3Al trigonal pyramids.
DOI: 10.17188/1743740
title: Materials Data on Ni(SO4)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: 10.17188/1743741
title: Materials Data on BaCdFeF7 by Materials Project

description: BaFeCdF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.20 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–F bond distances ranging from 1.92–2.02 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Cd–F bond distances ranging from 2.20–2.36 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.23–2.70 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Cd2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Cd2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Cd2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom.
DOI: 10.17188/1743742
title: Materials Data on Hf6Al16Ir7 by Materials Project

description: Hf6Ir7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Hf, four equivalent Ir, and eight Al atoms. All Hf–Hf bond lengths are 3.24 Å. All Hf–Ir bond lengths are 3.18 Å. There are four shorter (2.85 Å) and four longer (3.18 Å) Hf–Al bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Hf and eight Al atoms to form distorted IrHf4Al8 cuboctahedra that share corners with four equivalent IrHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Ir4 tetrahedra, edges with four equivalent AlHf3Ir4 tetrahedra, and faces with eight equivalent IrHf4Al8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.71 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ir–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Hf and four Ir atoms to form distorted AlHf3Ir4 tetrahedra that share corners with six equivalent IrHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Ir4 tetrahedra, edges with three equivalent IrHf4Al8 cuboctahedra, edges with three equivalent AlHf3Ir4 tetrahedra, and faces with three equivalent AlHf3Ir4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Ir atoms.
DOI: 10.17188/1743743
title: Materials Data on Li3Pu by Materials Project

description: Li3Pu crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four equivalent Li and four equivalent Pu atoms. All Li–Li bond lengths are 3.11 Å. All Li–Pu bond lengths are 3.30 Å. In the second Li site, Li is bonded in a square co-planar geometry to four equivalent Pu atoms. All Li–Pu bond lengths are 3.11 Å. Pu is bonded to twelve Li atoms to form a mixture of edge, face, and corner-sharing PuLi12 cuboctahedra.
DOI: 10.17188/1743744
title: Materials Data on ZnSO5 by Materials Project

description: ZnSO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded in an octahedral geometry to six O atoms. There are four shorter (1.96 Å) and two longer (2.18 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.26 Å. In the third Zn site, Zn is bonded in a tetrahedral geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.50–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Zn atom. In the eighth O site, O is bonded in a single-bond geometry to one Zn atom. In the ninth O site, O is bonded in a single-bond geometry to one Zn atom. In the tenth O site, O is bonded in a single-bond geometry to one Zn atom.
DOI: 10.17188/1743745
title: Materials Data on Hf2ReRu by Materials Project

description: Hf2ReRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Ru atoms. All Hf–Re bond lengths are 2.82 Å. All Hf–Ru bond lengths are 2.82 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Ru is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1743746
title: Materials Data on CoH32C8S4(NO5)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: 10.17188/1743747
title: Materials Data on Li2Ni3SnO8 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: 10.17188/1743748
title: Materials Data on Li4V3P8O29 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: 10.17188/1743749
title: Materials Data on Cr4Co3(PO4)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: 10.17188/1743750
title: Materials Data on Er2In3Cu by Materials Project

description: Er2CuIn3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Er–Cu bond lengths are 3.04 Å. There are a spread of Er–In bond distances ranging from 3.14–3.65 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Er–Cu bond lengths are 3.41 Å. There are a spread of Er–In bond distances ranging from 3.14–3.65 Å. Cu is bonded in a 10-coordinate geometry to six Er and four In atoms. There are three shorter (2.76 Å) and one longer (2.91 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Er, three equivalent Cu, and one In atom. The In–In bond length is 3.18 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Er and four In atoms. All In–In bond lengths are 2.86 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Er, one Cu, and three equivalent In atoms.
DOI: 10.17188/1743751
title: Materials Data on Li5(CoO2)4 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: 10.17188/1743752
title: Materials Data on La4DyC10 by Materials Project

description: DyLa4C10 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Dy3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of Dy–C bond distances ranging from 2.60–2.85 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of La–C bond distances ranging from 2.61–2.85 Å. In the second La3+ site, La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of La–C bond distances ranging from 2.61–2.88 Å. There are three inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to one Dy3+, four La3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to five La3+ and one C+1.50- atom. The C–C bond length is 1.30 Å. In the third C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to three equivalent Dy3+, two equivalent La3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1743753
title: Materials Data on K3FeS3 by Materials Project

description: K3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.13–3.75 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.49 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.77 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.27 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom.