cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1190938
title: Materials Data on Sr2LiIn(B2O5)2 by Materials Project

description: LiSr2In(B2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.65 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.70 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, three equivalent Sr2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sr2+, one In3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one In3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one In3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Sr2+, one In3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sr2+, one In3+, and one B3+ atom.
DOI: 10.17188/1190939
title: Materials Data on Rb4Tc6S13 by Materials Project

description: Rb4Tc6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–4.05 Å. There are three inequivalent Tc+3.67+ sites. In the first Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.39–2.52 Å. In the second Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.40–2.50 Å. In the third Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form TcS5 square pyramids that share a cornercorner with one SRb2TcS tetrahedra and edges with four TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.39–2.46 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Tc+3.67+ atoms. In the second S2- site, S2- is bonded to two Rb1+, one Tc+3.67+, and one S2- atom to form distorted SRb2TcS tetrahedra that share a cornercorner with one TcS5 square pyramid. The S–S bond length is 2.10 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Tc+3.67+, and one S2- atom. The S–S bond length is 2.12 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Tc+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and three Tc+3.67+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+ and three Tc+3.67+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and three Tc+3.67+ atoms.
DOI: 10.17188/1190940
title: Materials Data on ZnNi by Materials Project

description: NiZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ni–Zn bond lengths are 2.50 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1190941
title: Materials Data on SrCu(Si2O5)2 by Materials Project

description: SrCuSi4O10 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.81 Å) Sr–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one Si4+ atom.
DOI: 10.17188/1190942
title: Materials Data on Cs2Ti(PO4)2 by Materials Project

description: Cs2Ti(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.64 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.67–2.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent TiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent TiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Ti4+ atom.
DOI: 10.17188/1190943
title: Materials Data on CsAlF4 by Materials Project

description: CsAlF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.81–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.13 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 1–33°. There are a spread of Al–F bond distances ranging from 1.78–1.92 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There is two shorter (1.77 Å) and four longer (1.86 Å) Al–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Al3+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Al3+ atom.
DOI: 10.17188/1190944
title: Materials Data on AlNi by Materials Project

description: NiAl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.50 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1190945
title: Materials Data on Li16Ta2N8O by Materials Project

description: Li16Ta2N8O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent TaN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.33 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to three equivalent N3- and one O2- atom to form LiN3O tetrahedra that share corners with three equivalent TaN4 tetrahedra, corners with thirteen LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.22 Å. The Li–O bond length is 1.99 Å. In the third Li1+ site, Li1+ is bonded to three N3- and one O2- atom to form distorted LiN3O tetrahedra that share a cornercorner with one TaN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one TaN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.22 Å. The Li–O bond length is 2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one TaN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.34 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Ta–N bond lengths are 1.97 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Ta5+ atom. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Ta5+ atom. O2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.
DOI: 10.17188/1190946
title: Materials Data on K4Nb8Si(P2O17)2 by Materials Project

description: K4Nb8Si(P2O17)2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.66 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.17 Å. In the third K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 3.00 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–35°. There are a spread of Nb–O bond distances ranging from 1.93–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Si–O bond lengths are 1.66 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one Si4+ atom.
DOI: 10.17188/1190947
title: Materials Data on La2Ta3(SO4)2 by Materials Project

description: La2Ta3S2O8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (3.06 Å) and one longer (3.10 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.47–2.69 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (2.89 Å) and one longer (3.11 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.66 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.33 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four S2- and two equivalent O2- atoms. There are two shorter (2.46 Å) and two longer (2.72 Å) Ta–S bond lengths. Both Ta–O bond lengths are 1.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ta+4.67+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms.
DOI: 10.17188/1190948
title: Materials Data on Ba4Zr3S10 by Materials Project

description: Ba4Zr3S10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with eight equivalent BaS12 cuboctahedra, faces with five equivalent BaS12 cuboctahedra, and faces with eight ZrS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.50–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.60 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six ZrS6 octahedra and faces with eight equivalent BaS12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.52 Å) and two longer (2.53 Å) Zr–S bond lengths. In the second Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five ZrS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Zr–S bond distances ranging from 2.51–2.61 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Zr4+ atom. In the fourth S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Zr4+ atoms.
DOI: 10.17188/1189247
title: Materials Data on HfU3Sb5 by Materials Project

description: U3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U+3.67+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.16–3.28 Å. Hf4+ is bonded to six equivalent Sb3- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.93 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six equivalent U+3.67+ and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 3.09 Å. In the second Sb3- site, Sb3- is bonded to five equivalent U+3.67+ and two equivalent Hf4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbHf2U5 pentagonal bipyramids.
DOI: 10.17188/1190949
title: Materials Data on Rb2Cu2Si8O19 by Materials Project

description: Rb2Cu2Si8O19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.17 Å. 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 3.07–3.39 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.99 Å) Cu–O bond length. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cu2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two Si4+ atoms.
DOI: 10.17188/1190950
title: Materials Data on K9Fe2S7 by Materials Project

description: K9Fe2S7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.46 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with three equivalent KS5 square pyramids, corners with three equivalent FeS4 tetrahedra, and faces with three equivalent KS5 square pyramids. There are three shorter (3.22 Å) and three longer (3.45 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.24 Å) and three longer (3.41 Å) K–S bond lengths. In the fourth K1+ site, K1+ is bonded to five S2- atoms to form distorted KS5 square pyramids that share a cornercorner with one KS6 octahedra, corners with six equivalent KS5 square pyramids, a cornercorner with one FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and a faceface with one KS6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of K–S bond distances ranging from 3.07–3.28 Å. In the fifth K1+ site, K1+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All K–S bond lengths are 3.18 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent KS6 octahedra, corners with three equivalent KS5 square pyramids, and edges with three equivalent KS5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.31 Å) and one longer (2.36 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Fe–S bond lengths are 2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Fe+2.50+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Fe+2.50+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe+2.50+ atom.