cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1311637
title: Materials Data on KSr2Cd2Sb3 by Materials Project

description: KSr2Cd2Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.47–4.03 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two equivalent SrSb6 octahedra, corners with five equivalent CdSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with four equivalent CdSb4 tetrahedra, and a faceface with one CdSb4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sr–Sb bond distances ranging from 3.40–3.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.39–3.49 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with five equivalent SrSb6 octahedra, corners with seven CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Cd–Sb bond distances ranging from 2.92–3.04 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with seven CdSb4 tetrahedra and edges with four equivalent SrSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.87–3.14 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Sr2+, and three Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three equivalent K1+, four Sr2+, and two Cd2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five Sr2+ and three Cd2+ atoms.
DOI: 10.17188/1311638
title: Materials Data on LiMgH6Ir by Materials Project

description: LiMgIrH6 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve H1- atoms to form distorted LiH12 cuboctahedra that share corners with four equivalent MgH12 cuboctahedra, corners with eight equivalent LiH12 cuboctahedra, faces with two equivalent LiH12 cuboctahedra, faces with four equivalent MgH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. There are four shorter (2.33 Å) and eight longer (2.36 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded to twelve equivalent H1- atoms to form distorted LiH12 cuboctahedra that share corners with twelve equivalent MgH12 cuboctahedra, faces with six equivalent LiH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Li–H bond lengths are 2.35 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to twelve equivalent H1- atoms to form MgH12 cuboctahedra that share corners with twelve equivalent LiH12 cuboctahedra, faces with six equivalent MgH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Mg–H bond lengths are 2.38 Å. In the second Mg2+ site, Mg2+ is bonded to twelve H1- atoms to form MgH12 cuboctahedra that share corners with four equivalent LiH12 cuboctahedra, corners with eight equivalent MgH12 cuboctahedra, faces with two equivalent MgH12 cuboctahedra, faces with four equivalent LiH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Mg–H bond lengths are 2.36 Å. Ir3+ is bonded to six H1- atoms to form IrH6 octahedra that share faces with four LiH12 cuboctahedra and faces with four MgH12 cuboctahedra. All Ir–H bond lengths are 1.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to one Li1+, three Mg2+, and one Ir3+ atom to form a mixture of face, edge, and corner-sharing HLiMg3Ir square pyramids. In the second H1- site, H1- is bonded to three Li1+, one Mg2+, and one Ir3+ atom to form a mixture of distorted face, edge, and corner-sharing HLi3MgIr square pyramids.
DOI: 10.17188/1311639
title: Materials Data on K2Na(H2N)3 by Materials Project

description: K2Na(NH2)3 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted trigonal pyramidal geometry to four equivalent N3- atoms. All K–N bond lengths are 2.97 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent H1+ atoms. All K–H bond lengths are 2.81 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to four N3- and six H1+ atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.76–2.95 Å. Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.40 Å) and one longer (2.48 Å) Na–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent K1+, one Na1+, and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two K1+, one Na1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one N3- atom.
DOI: 10.17188/1311640
title: Materials Data on CeNiO3 (SG:221) 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: 10.17188/1311641
title: Materials Data on KGeBiS4 by Materials Project

description: KBiGeS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.57 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one BiS7 pentagonal bipyramid and edges with three equivalent BiS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.21–2.25 Å. Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent BiS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent BiS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.79–3.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ge4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+, one Ge4+, and one Bi3+ atom to form a mixture of distorted corner and edge-sharing SK3GeBi trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ge4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Ge4+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1311642
title: Materials Data on AcCrO3 (SG:221) 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: 10.17188/1311643
title: Materials Data on La(ZnAs)3 by Materials Project

description: La(ZnAs)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded to seven As3- atoms to form distorted LaAs7 pentagonal bipyramids that share corners with thirteen ZnAs4 tetrahedra, edges with two equivalent LaAs7 pentagonal bipyramids, edges with seven ZnAs4 tetrahedra, and faces with two equivalent LaAs7 pentagonal bipyramids. There are a spread of La–As bond distances ranging from 3.06–3.23 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent LaAs7 pentagonal bipyramids, corners with nine ZnAs4 tetrahedra, edges with three equivalent LaAs7 pentagonal bipyramids, and an edgeedge with one ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.52–2.58 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with three equivalent LaAs7 pentagonal bipyramids, corners with eight ZnAs4 tetrahedra, edges with three equivalent LaAs7 pentagonal bipyramids, and edges with two equivalent ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.80 Å. In the third Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent LaAs7 pentagonal bipyramids, corners with five ZnAs4 tetrahedra, an edgeedge with one LaAs7 pentagonal bipyramid, and edges with five ZnAs4 tetrahedra. There are three shorter (2.58 Å) and one longer (2.63 Å) Zn–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent La3+ and five Zn2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent La3+ and four Zn2+ atoms. In the third As3- site, As3- is bonded to three equivalent La3+ and three Zn2+ atoms to form distorted edge-sharing AsLa3Zn3 octahedra.
DOI: 10.17188/1311644
title: Materials Data on NaSc(BH4)4 by Materials Project

description: NaSc(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded to six H+0.50+ atoms to form distorted NaH6 octahedra that share corners with six BH4 tetrahedra and edges with two equivalent NaH6 octahedra. There are two shorter (2.38 Å) and four longer (2.53 Å) Na–H bond lengths. Sc3+ is bonded to twelve H+0.50+ atoms to form ScH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Sc–H bond distances ranging from 2.16–2.21 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one NaH6 octahedra and a faceface with one ScH12 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share corners with two equivalent NaH6 octahedra and a faceface with one ScH12 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom.
DOI: 10.17188/1311645
title: Materials Data on La2Si4CN6 by Materials Project

description: La2Si4N6C crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.40–3.02 Å. In the second La3+ site, La3+ is bonded to seven N3- atoms to form distorted LaN7 pentagonal bipyramids that share corners with eight SiCN3 tetrahedra, edges with two equivalent LaN7 pentagonal bipyramids, and edges with three SiCN3 tetrahedra. There are a spread of La–N bond distances ranging from 2.48–2.78 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with two equivalent LaN7 pentagonal bipyramids, corners with six SiCN3 tetrahedra, and an edgeedge with one LaN7 pentagonal bipyramid. The Si–C bond length is 1.92 Å. There is one shorter (1.71 Å) and two longer (1.76 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with two equivalent LaN7 pentagonal bipyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.95 Å. All Si–N bond lengths are 1.75 Å. In the third Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with two equivalent LaN7 pentagonal bipyramids, corners with six SiCN3 tetrahedra, and an edgeedge with one LaN7 pentagonal bipyramid. The Si–C bond length is 1.95 Å. There are a spread of Si–N bond distances ranging from 1.74–1.78 Å. C4- is bonded in a tetrahedral geometry to four Si4+ atoms. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three La3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent La3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Si4+ atoms.
DOI: 10.17188/1311646
title: Materials Data on KSiBiS4 by Materials Project

description: KBiSiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.56 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one BiS7 pentagonal bipyramid and edges with three equivalent BiS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent BiS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent BiS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.78–3.19 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Si4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+, one Si4+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SK3SiBi trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Si4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Si4+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1311647
title: Materials Data on Cs2MoSe4 by Materials Project

description: Cs2MoSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.84–4.31 Å. Mo6+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.33 Å) and one longer (2.35 Å) Mo–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cs1+ and one Mo6+ atom to form distorted corner-sharing SeCs4Mo square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cs1+ and one Mo6+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one Mo6+ atom.
DOI: 10.17188/1311648
title: Materials Data on GdFeB4 by Materials Project

description: GdFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.60–2.72 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.21–2.29 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.82 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.86 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Fe3+, and three B+1.50- atoms. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Gd3+, four equivalent Fe3+, and three B+1.50- atoms. The B–B bond length is 1.69 Å.
DOI: 10.17188/1311649
title: Materials Data on DyAgH2C2SO9 by Materials Project

description: DyAgC2H2SO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.46 Å. Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.63 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+, one Ag1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+, one Ag1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+, one Ag1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S4+ atom.
DOI: 10.17188/1311650
title: Materials Data on H16RhN5(Cl2O)3 by Materials Project

description: RhCl6(NH4)4NO3 is Silicon tetrafluoride-derived structured and crystallizes in the trigonal R32 space group. The structure is zero-dimensional and consists of twelve ammonium molecules, three hexachlororhodium molecules, and three nitric acid molecules.
DOI: 10.17188/1311651
title: Materials Data on K3P2AuSe8 by Materials Project

description: K3AuP2Se8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.51–3.99 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.99 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.92 Å. Au3+ is bonded in a distorted linear geometry to two Se2- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Au–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.32 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.33 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Au3+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+, one Au3+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom.
DOI: 10.17188/1311652
title: Materials Data on K3Dy(AsS4)2 by Materials Project

description: K3Dy(AsS4)2 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 S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.52 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.82 Å. In the third K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.61 Å. Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.80–3.10 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.16 Å) and three longer (2.20 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four K1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing SK4As square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Dy3+, and one As5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Dy3+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Dy3+, and one As5+ atom.