cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1263354
title: Materials Data on U7(Pd3S4)8 by Materials Project

description: U7(Pd3S4)8 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a body-centered cubic geometry to eight equivalent S atoms. All U–S bond lengths are 2.90 Å. In the second U site, U is bonded in a body-centered cubic geometry to eight S atoms. There are two shorter (2.76 Å) and six longer (2.90 Å) U–S bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a rectangular see-saw-like geometry to four S atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Pd–S bond lengths. In the second Pd site, Pd is bonded in a rectangular see-saw-like geometry to four equivalent S atoms. All Pd–S bond lengths are 2.37 Å. There are two inequivalent S sites. In the first S site, S is bonded to two U and three Pd atoms to form SU2Pd3 trigonal bipyramids that share corners with nine equivalent SU2Pd3 trigonal bipyramids, corners with two equivalent SUPd3 trigonal pyramids, edges with five equivalent SU2Pd3 trigonal bipyramids, and an edgeedge with one SUPd3 trigonal pyramid. In the second S site, S is bonded to one U and three equivalent Pd atoms to form SUPd3 trigonal pyramids that share corners with six equivalent SU2Pd3 trigonal bipyramids, corners with four equivalent SUPd3 trigonal pyramids, and edges with three equivalent SU2Pd3 trigonal bipyramids.
DOI: 10.17188/1263355
title: Materials Data on Li3Ti8O16 by Materials Project

description: Li3Ti8O16 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.01 Å) and two longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. There are four inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the third Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. In the fourth Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (1.99 Å) and four longer (2.02 Å) Ti–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.62+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.62+ atoms.
DOI: 10.17188/1263358
title: Materials Data on KW3Br7 by Materials Project

description: KW3Br7 crystallizes in the orthorhombic Pnnn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Br1- atoms to form KBr6 octahedra that share corners with six WBr5 square pyramids. There are a spread of K–Br bond distances ranging from 3.37–3.51 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.35 Å) and four longer (3.60 Å) K–Br bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.36 Å) and four longer (3.61 Å) K–Br bond lengths. There are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of W–Br bond distances ranging from 2.61–2.67 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.65 Å) and one longer (2.67 Å) W–Br bond lengths. In the third W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.65 Å) and two longer (2.66 Å) W–Br bond lengths. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three W2+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one K1+ and one W2+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two K1+ and one W2+ atom. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three W2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two K1+ and one W2+ atom.
DOI: 10.17188/1263362
title: Materials Data on Zr3(Bi5Br9)2 by Materials Project

description: Zr3Bi7Br18(Bi)3 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of six bismuth molecules and two Zr3Bi7Br18 clusters. In each Zr3Bi7Br18 cluster, Zr2+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Zr–Br bond distances ranging from 2.54–2.75 Å. There are three inequivalent Bi+1.20+ sites. In the first Bi+1.20+ site, Bi+1.20+ is bonded in a 1-coordinate geometry to two Br1- atoms. There are one shorter (3.41 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the second Bi+1.20+ site, Bi+1.20+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.49 Å. In the third Bi+1.20+ site, Bi+1.20+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All Bi–Br bond lengths are 2.91 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one Bi+1.20+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr2+ and one Bi+1.20+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr2+ and one Bi+1.20+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and one Bi+1.20+ atom.
DOI: 10.17188/1263372
title: Materials Data on Ho7Co6Sn23 by Materials Project

description: Ho7Co6Sn23 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Co and twelve Sn atoms. All Ho–Co bond lengths are 3.44 Å. All Ho–Sn bond lengths are 3.36 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Ho–Co bond lengths are 3.18 Å. There are a spread of Ho–Sn bond distances ranging from 3.09–3.41 Å. Co is bonded in a 9-coordinate geometry to three Ho and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.59–2.79 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Ho, three equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Ho and one Sn atom. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Ho and two equivalent Co atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Ho, one Co, and one Sn atom. The Sn–Sn bond length is 3.20 Å. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to three Ho, two equivalent Co, and two Sn atoms.
DOI: 10.17188/1263373
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. 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 is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to 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 bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1263380
title: Materials Data on Pr3IrO7 by Materials Project

description: Pr3IrO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.77 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent IrO6 octahedra, corners with three equivalent PrO7 pentagonal bipyramids, edges with two equivalent IrO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Pr–O bond distances ranging from 2.33–2.59 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent IrO6 octahedra, corners with four equivalent PrO7 pentagonal bipyramids, and edges with four equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ir5+ atoms. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ir5+ atom.
DOI: 10.17188/1263386
title: Materials Data on Ba2(Mo2S3)3 by Materials Project

description: Ba2(Mo2S3)3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.56 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 3.44–3.77 Å. There are four inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.33–2.51 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.33–2.58 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.55 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.55 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+ and three Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+ and three Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Mo+2.33+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Mo+2.33+ atoms. In the sixth S2- site, S2- is bonded in a distorted pentagonal pyramidal geometry to six Mo+2.33+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Mo+2.33+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Mo+2.33+ atoms.
DOI: 10.6084/m9.figshare.13664354
title: test_snpsnap

description: testing
DOI: 10.6084/m9.figshare.13664354.v1
title: test_snpsnap

description: testing
DOI: 10.17188/1263453
title: Materials Data on CsBaIn2(PO4)3 by Materials Project

description: CsBaIn2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.29 Å. Ba2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.34 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.19 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.17 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 15–48°. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, two equivalent Ba2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ba2+, one In3+, and one P5+ atom.
DOI: 10.17188/1263457
title: Materials Data on Yb(CoSi)2 by Materials Project

description: Yb(CoSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Yb–Si bond lengths are 3.03 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.57 Å.
DOI: 10.17188/1263463
title: Materials Data on Ba6CdAg2(SnS4)4 by Materials Project

description: Ba6Ag2CdSn4S16 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.57 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.57 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with four equivalent SnS4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.63 Å) Ag–S bond lengths. Cd2+ is bonded to four equivalent S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four equivalent SnS4 tetrahedra. All Cd–S bond lengths are 2.59 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CdS4 trigonal pyramid and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and one Sn4+ atom to form corner-sharing SBa3Sn tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Ag1+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Cd2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Ag1+, and one Sn4+ atom.
DOI: 10.17188/1263465
title: Materials Data on Na4UO5 by Materials Project

description: Na4UO5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one UO6 octahedra, corners with five equivalent NaO6 octahedra, edges with three equivalent UO6 octahedra, and edges with nine equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent NaO6 octahedra, and edges with twelve equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.04 Å) and two longer (2.33 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent U6+ atoms to form corner-sharing ONa4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one U6+ atom.
DOI: 10.17188/1263469
title: Materials Data on K2YZr(PO4)3 by Materials Project

description: K2YZr(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 3.06–3.14 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.89 Å) and three longer (2.99 Å) K–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.27 Å) Y–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Y3+, and one P5+ atom.
DOI: 10.17188/1263470
title: Materials Data on K6LiFe24S26Cl by Materials Project

description: LiK6Fe24S26Cl crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to eight S and one Cl atom. There are four shorter (3.21 Å) and four longer (3.33 Å) K–S bond lengths. The K–Cl bond length is 2.98 Å. Li is bonded to six equivalent S atoms to form LiS6 octahedra that share corners with twenty-four equivalent FeS4 tetrahedra. All Li–S bond lengths are 2.53 Å. Fe is bonded to four S atoms to form FeS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with five equivalent FeS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–S bond distances ranging from 2.16–2.19 Å. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to one Li and four equivalent Fe atoms. In the second S site, S is bonded in a 6-coordinate geometry to three equivalent K and three equivalent Fe atoms. In the third S site, S is bonded in a 6-coordinate geometry to two equivalent K and four equivalent Fe atoms. Cl is bonded in an octahedral geometry to six equivalent K atoms.