cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1190875
title: Materials Data on Re3P4 by Materials Project

description: Re3P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Re–P bond distances ranging from 2.39–2.57 Å. In the second Re4+ site, Re4+ is bonded to six P3- atoms to form edge-sharing ReP6 octahedra. There are two shorter (2.42 Å) and four longer (2.43 Å) Re–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 5-coordinate geometry to five Re4+ atoms. In the second P3- site, P3- is bonded in a 5-coordinate geometry to four Re4+ and one P3- atom. The P–P bond length is 2.51 Å.
DOI: 10.17188/1190876
title: Materials Data on Ba3WN4 by Materials Project

description: Ba3WN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.78–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.33 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of W–N bond distances ranging from 1.88–1.90 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the second N3- site, N3- is bonded to four Ba2+ and one W6+ atom to form distorted edge-sharing NBa4W trigonal bipyramids. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom.
DOI: 10.17188/1190877
title: Materials Data on Be12Mo by Materials Project

description: Be12Mo crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Mo atoms to form a mixture of face, edge, and corner-sharing BeBe10Mo2 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.10–2.21 Å. Both Be–Mo bond lengths are 2.76 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Mo atoms. There are a spread of Be–Be bond distances ranging from 2.15–2.35 Å. Both Be–Mo bond lengths are 2.59 Å. In the third Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Mo atom. The Be–Be bond length is 2.16 Å. The Be–Mo bond length is 2.53 Å. Mo is bonded in a 12-coordinate geometry to twenty Be atoms.
DOI: 10.17188/1190879
title: Materials Data on ScS by Materials Project

description: ScS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc2+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–S bond lengths are 2.61 Å. S2- is bonded to six equivalent Sc2+ atoms to form a mixture of corner and edge-sharing SSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1190880
title: Materials Data on LuAl3(PbO4)2 by Materials Project

description: LuAl3(PbO4)2 is Esseneite-like structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Lu3+ is bonded to eight O2- atoms to form LuO8 hexagonal bipyramids that share edges with six equivalent AlO4 tetrahedra. There are two shorter (2.22 Å) and six longer (2.53 Å) Lu–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form distorted AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent LuO8 hexagonal bipyramids. All Al–O bond lengths are 1.75 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (3.10 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OLuPb3 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+, two equivalent Al3+, and one Pb2+ atom.
DOI: 10.17188/1190881
title: Materials Data on TmAu2F9 by Materials Project

description: TmAu2F9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.15–2.34 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.14–2.39 Å. There are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–1.99 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–1.99 Å. In the third Au3+ site, Au3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Au–F bond distances ranging from 1.93–2.70 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Tm3+ and one Au3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Tm3+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Tm3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tm3+ and one Au3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tm3+ and one Au3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tm3+ and one Au3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Tm3+ and one Au3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one Au3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Tm3+ and one Au3+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two Au3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one Au3+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Tm3+ atoms.
DOI: 10.17188/1190882
title: Materials Data on Ca3MnN3 by Materials Project

description: Ca3MnN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.59 Å. Mn3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.78 Å) and one longer (1.80 Å) Mn–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Mn3+ atom to form a mixture of distorted corner and edge-sharing NCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 8–50°. In the second N3- site, N3- is bonded to five Ca2+ and one Mn3+ atom to form a mixture of corner and edge-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles are 8°.
DOI: 10.17188/1190883
title: Materials Data on Ba(Ni5P3)2 by Materials Project

description: Ba(Ni5P3)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve P3- atoms. There are a spread of Ba–P bond distances ranging from 3.25–3.70 Å. There are four inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NiP4 trigonal pyramids. There are a spread of Ni–P bond distances ranging from 2.31–2.47 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NiP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Ni–P bond lengths. In the third Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.19–2.27 Å. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and six Ni+1.60+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Ba2+ and eight Ni+1.60+ atoms.
DOI: 10.17188/1190884
title: Materials Data on Ba2Zn3(AsO)2 by Materials Project

description: Ba2Zn3(AsO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Ba–As bond lengths are 3.45 Å. All Ba–O bond lengths are 2.77 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.11 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Zn2+ atoms to form a mixture of edge, corner, and face-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1190885
title: Materials Data on BaSi2 by Materials Project

description: BaSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.63 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.46–3.82 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1190886
title: Materials Data on Ca3Zn3(TeO6)2 by Materials Project

description: Ca3Te2(ZnO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.59 Å) Ca–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Zn–O bond lengths are 1.96 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one Te6+ atom.
DOI: 10.17188/1190887
title: Materials Data on Cu4O3 by Materials Project

description: Cu4O3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.01 Å) Cu–O bond length. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Cu+1.50+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu+1.50+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra.
DOI: 10.17188/1190888
title: Materials Data on Na6MnSe4 by Materials Project

description: Na6MnSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Se2- atoms to form distorted NaSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with eight equivalent NaSe4 tetrahedra, and an edgeedge with one MnSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.88–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.34 Å. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent NaSe4 tetrahedra and edges with three equivalent NaSe4 tetrahedra. There are three shorter (2.53 Å) and one longer (2.54 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Mn2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Na1+ and one Mn2+ atom.
DOI: 10.17188/1190889
title: Materials Data on Na6MnTe4 by Materials Project

description: Na6MnTe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Te2- atoms to form distorted NaTe4 tetrahedra that share corners with two equivalent MnTe4 tetrahedra, corners with eight equivalent NaTe4 tetrahedra, and an edgeedge with one MnTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.08–3.24 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.19–3.55 Å. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent NaTe4 tetrahedra and edges with three equivalent NaTe4 tetrahedra. There are three shorter (2.73 Å) and one longer (2.74 Å) Mn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one Mn2+ atom. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Na1+ and one Mn2+ atom.
DOI: 10.17188/1190890
title: Materials Data on Ba(Cu2P)4 by Materials Project

description: Ba(Cu2P)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Ba–P bond lengths are 3.42 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are a spread of Cu–P bond distances ranging from 2.27–2.60 Å. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. There are one shorter (2.32 Å) and two longer (2.36 Å) Cu–P bond lengths. P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu+1.25+ atoms.
DOI: 10.17188/1190891
title: Materials Data on Ba(Cu2As)4 by Materials Project

description: Ba(Cu2As)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.43 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. There are one shorter (2.44 Å) and two longer (2.51 Å) Cu–As bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.60 Å. As3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu+1.25+ atoms.
DOI: 10.17188/1190892
title: Materials Data on Tm2S3 by Materials Project

description: Tm2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are three shorter (2.68 Å) and three longer (2.75 Å) Tm–S bond lengths. S2- is bonded to four equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing STm4 trigonal pyramids.
DOI: 10.17188/1190893
title: Materials Data on BP by Materials Project

description: BP is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. B3+ is bonded to four equivalent P3- atoms to form corner-sharing BP4 tetrahedra. All B–P bond lengths are 1.97 Å. P3- is bonded to four equivalent B3+ atoms to form corner-sharing PB4 tetrahedra.
DOI: 10.17188/1190894
title: Materials Data on Ge(Te2As)2 by Materials Project

description: As2Te3(GeTe) is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three As2Te3(GeTe) sheets oriented in the (0, 0, 1) direction. Ge4+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent AsTe6 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ge–Te bond lengths are 2.97 Å. As2+ is bonded to six Te2- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.85 Å) and three longer (3.03 Å) As–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent As2+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent As2+ atoms to form a mixture of corner and edge-sharing TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1190895
title: Materials Data on Ge2Te5As2 by Materials Project

description: As2Ge2Te5 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one As2Ge2Te5 sheet oriented in the (0, 0, 1) direction. Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent AsTe6 octahedra, edges with three equivalent AsTe6 octahedra, and edges with nine equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.97 Å) and three longer (3.00 Å) Ge–Te bond lengths. As1+ is bonded to six Te2- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.86 Å) and three longer (3.04 Å) As–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent As1+ atoms to form TeGe3As3 octahedra that share corners with three equivalent TeGe6 octahedra and edges with nine TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent As1+ atoms. In the third Te2- site, Te2- is bonded to six equivalent Ge4+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1190896
title: Materials Data on Mg2SiPt by Materials Project

description: Mg2PtSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 11-coordinate geometry to four equivalent Mg, four equivalent Pt, and three equivalent Si atoms. There are one shorter (2.84 Å) and three longer (2.88 Å) Mg–Mg bond lengths. There are one shorter (2.86 Å) and three longer (2.87 Å) Mg–Pt bond lengths. All Mg–Si bond lengths are 2.87 Å. Pt is bonded in a 11-coordinate geometry to eight equivalent Mg and three equivalent Si atoms. All Pt–Si bond lengths are 2.49 Å. Si is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Pt atoms.
DOI: 10.17188/1190897
title: Materials Data on K6CoS4 by Materials Project

description: K6CoS4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two 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 3.21–3.36 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of K–S bond distances ranging from 3.12–3.18 Å. Co2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Co2+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Co2+ atom.
DOI: 10.17188/1190898
title: Materials Data on K6CoSe4 by Materials Project

description: K6CoSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Se2- atoms to form distorted KSe4 tetrahedra that share corners with two equivalent CoSe4 tetrahedra, corners with eight equivalent KSe4 tetrahedra, and an edgeedge with one CoSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.25–3.31 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.34–3.79 Å. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with six equivalent KSe4 tetrahedra and edges with three equivalent KSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.50 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to nine K1+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Co2+ atom.