cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204940
title: Materials Data on Ni4P16W by Materials Project

description: WNi4P16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W2+ is bonded in a 8-coordinate geometry to eight P+0.50- atoms. There are a spread of W–P bond distances ranging from 2.48–2.53 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with six NiP6 octahedra, corners with eight PNi3P tetrahedra, and an edgeedge with one NiP6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Ni–P bond distances ranging from 2.22–2.37 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with four equivalent NiP6 octahedra and corners with five PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Ni–P bond distances ranging from 2.25–2.34 Å. There are eight inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to two Ni+1.50+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share a cornercorner with one NiP6 octahedra and corners with nine PNi3P tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to three Ni+1.50+ and one P+0.50- atom to form distorted PNi3P tetrahedra that share corners with two equivalent NiP6 octahedra, corners with eleven PNi2P2 tetrahedra, and an edgeedge with one PNi3P tetrahedra. The corner-sharing octahedra tilt angles range from 73–76°. The P–P bond length is 2.21 Å. In the third P+0.50- site, P+0.50- is bonded to two equivalent Ni+1.50+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra and corners with twelve PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–83°. The P–P bond length is 2.27 Å. In the fourth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one W2+, one Ni+1.50+, and two P+0.50- atoms. There are one shorter (2.25 Å) and one longer (2.26 Å) P–P bond lengths. In the fifth P+0.50- site, P+0.50- is bonded to one W2+ and three P+0.50- atoms to form distorted PP3W tetrahedra that share corners with six NiP6 octahedra and corners with two PNi3P tetrahedra. The corner-sharing octahedra tilt angles range from 58–76°. The P–P bond length is 2.26 Å. In the sixth P+0.50- site, P+0.50- is bonded to two Ni+1.50+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share a cornercorner with one NiP6 octahedra and corners with nine PNi2P2 tetrahedra. The corner-sharing octahedral tilt angles are 72°. The P–P bond length is 2.24 Å. In the seventh P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one W2+, one Ni+1.50+, and two P+0.50- atoms. In the eighth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one W2+, one Ni+1.50+, and two P+0.50- atoms.
DOI: 10.17188/1204941
title: Materials Data on RbAg7S4 by Materials Project

description: RbAg7S4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.60 Å) and four longer (3.68 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.58 Å) and four longer (3.61 Å) Rb–S bond lengths. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–2.67 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.66 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.14 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to two Rb1+ and six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+ and five Ag1+ atoms.
DOI: 10.17188/1204942
title: Materials Data on K(IrO2)4 by Materials Project

description: K(IrO2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) K–O bond lengths. There are two inequivalent Ir+3.75+ sites. In the first Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ir–O bond distances ranging from 1.97–2.08 Å. In the second Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ir–O bond distances ranging from 1.99–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and three equivalent Ir+3.75+ atoms to form a mixture of distorted edge and corner-sharing OKIr3 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ir+3.75+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ir+3.75+ atoms. In the fourth O2- site, O2- is bonded to one K1+ and three equivalent Ir+3.75+ atoms to form a mixture of distorted edge and corner-sharing OKIr3 tetrahedra.
DOI: 10.17188/1204943
title: Materials Data on TlBF4 by Materials Project

description: TlBF4 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.97–3.27 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent Tl1+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Tl1+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Tl1+ and one B3+ atom.
DOI: 10.17188/1204944
title: Materials Data on NdB2Rh3 by Materials Project

description: NdRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Nd, twelve equivalent Rh, and six equivalent B atoms. Both Nd–Nd bond lengths are 3.13 Å. All Nd–Rh bond lengths are 3.17 Å. All Nd–B bond lengths are 3.18 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent B atoms. All Rh–B bond lengths are 2.23 Å. B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Rh atoms.
DOI: 10.17188/1204945
title: Materials Data on AlAu2 by Materials Project

description: Au2Al crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are five inequivalent Au sites. In the first Au site, Au is bonded in a 4-coordinate geometry to five Al atoms. There are a spread of Au–Al bond distances ranging from 2.75–3.12 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to four Al atoms. There are two shorter (2.70 Å) and two longer (2.74 Å) Au–Al bond lengths. In the third Au site, Au is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Au–Al bond distances ranging from 2.69–2.82 Å. In the fourth Au site, Au is bonded in a 4-coordinate geometry to four Al atoms. All Au–Al bond lengths are 2.73 Å. In the fifth Au site, Au is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Au–Al bond distances ranging from 2.79–2.85 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to ten Au atoms. In the second Al site, Al is bonded in a distorted q6 geometry to nine Au atoms. In the third Al site, Al is bonded in a distorted q6 geometry to nine Au atoms.
DOI: 10.17188/1204946
title: Materials Data on GaFeCo2 by Materials Project

description: Co2FeGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Fe–Co bond lengths are 2.47 Å. Co is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1204947
title: Materials Data on PrGaCo2 by Materials Project

description: PrCo2Ga crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Pr is bonded in a 2-coordinate geometry to ten Co and three equivalent Ga atoms. There are two shorter (3.01 Å) and eight longer (3.23 Å) Pr–Co bond lengths. There are two shorter (3.03 Å) and one longer (3.08 Å) Pr–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Pr, four Co, and four equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing CoPr4Ga4Co4 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.66 Å) Co–Co bond lengths. All Co–Ga bond lengths are 2.42 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to six equivalent Pr, two equivalent Co, and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.40 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Pr and six Co atoms.
DOI: 10.17188/1204948
title: Materials Data on TaGaCo2 by Materials Project

description: TaCo2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Ga atoms. All Ta–Co bond lengths are 2.58 Å. All Ta–Ga bond lengths are 2.98 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Ga atoms. All Co–Ga bond lengths are 2.58 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Ta and eight equivalent Co atoms.
DOI: 10.17188/1204949
title: Materials Data on YGa2Co3 by Materials Project

description: YCo3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a hexagonal planar geometry to six equivalent Co atoms. All Y–Co bond lengths are 2.88 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Co and six equivalent Ga atoms. There are six shorter (3.02 Å) and six longer (3.23 Å) Y–Co bond lengths. All Y–Ga bond lengths are 3.08 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Y, four equivalent Co, and four equivalent Ga atoms to form a mixture of distorted corner and face-sharing CoY4Ga4Co4 cuboctahedra. All Co–Co bond lengths are 2.48 Å. All Co–Ga bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Y, two equivalent Co, and four equivalent Ga atoms. All Co–Ga bond lengths are 2.42 Å. Ga is bonded in a 12-coordinate geometry to two equivalent Y and six Co atoms.
DOI: 10.17188/1204950
title: Materials Data on HoCo3 by Materials Project

description: HoCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.86 Å) and twelve longer (3.17 Å) Ho–Co bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Ho–Co bond distances ranging from 2.86–3.08 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ho and six equivalent Co atoms to form CoHo6Co6 cuboctahedra that share corners with twelve equivalent CoHo5Co7 cuboctahedra, edges with six equivalent CoHo6Co6 cuboctahedra, and faces with eighteen equivalent CoHo5Co7 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Co atoms. There are three shorter (2.42 Å) and three longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded to five Ho and seven Co atoms to form CoHo5Co7 cuboctahedra that share corners with seventeen CoHo6Co6 cuboctahedra, edges with eight equivalent CoHo5Co7 cuboctahedra, and faces with fourteen CoHo6Co6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.50 Å) Co–Co bond lengths.
DOI: 10.17188/1204951
title: Materials Data on LaCo13 by Materials Project

description: LaCo13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to twenty-four equivalent Co atoms. All La–Co bond lengths are 3.29 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to twelve equivalent Co atoms to form a mixture of corner and face-sharing CoCo12 cuboctahedra. All Co–Co bond lengths are 2.40 Å. In the second Co site, Co is bonded to two equivalent La and ten Co atoms to form distorted CoLa2Co10 cuboctahedra that share corners with twenty-eight CoCo12 cuboctahedra, edges with eight equivalent CoLa2Co10 cuboctahedra, and faces with twenty-five CoCo12 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.66 Å.
DOI: 10.17188/1204952
title: Materials Data on NaTlO2 by Materials Project

description: NaTlO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent TlO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–O bond lengths are 2.50 Å. Tl3+ is bonded to six equivalent O2- atoms to form TlO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Tl–O bond lengths are 2.34 Å. O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1204953
title: Materials Data on NbCoSn by Materials Project

description: NbCoSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb is bonded to six equivalent Co and four equivalent Sn atoms to form a mixture of distorted corner and face-sharing NbCo6Sn4 tetrahedra. All Nb–Co bond lengths are 3.09 Å. All Nb–Sn bond lengths are 2.68 Å. Co is bonded in a 10-coordinate geometry to six equivalent Nb and four equivalent Sn atoms. All Co–Sn bond lengths are 2.68 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Co atoms.
DOI: 10.17188/1204954
title: Materials Data on Sc2Co by Materials Project

description: CoSc2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four equivalent Co atoms. All Sc–Co bond lengths are 2.71 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Sc atoms.
DOI: 10.17188/1204955
title: Materials Data on ZrCoSn by Materials Project

description: ZrCoSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Co and six equivalent Sn atoms. There are four shorter (2.84 Å) and one longer (2.85 Å) Zr–Co bond lengths. There are two shorter (3.01 Å) and four longer (3.09 Å) Zr–Sn bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Sn atoms. All Co–Sn bond lengths are 2.62 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Sn atoms. All Co–Sn bond lengths are 2.66 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Zr and four Co atoms.
DOI: 10.17188/1204956
title: Materials Data on ThCo by Materials Project

description: ThCo crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to seven equivalent Co atoms. There are a spread of Th–Co bond distances ranging from 2.77–3.14 Å. Co is bonded in a 5-coordinate geometry to seven equivalent Th and two equivalent Co atoms. Both Co–Co bond lengths are 2.87 Å.
DOI: 10.17188/1204957
title: Materials Data on Th7Co3 by Materials Project

description: Th7Co3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 3-coordinate geometry to three equivalent Co atoms. All Th–Co bond lengths are 2.94 Å. In the second Th site, Th is bonded in a distorted water-like geometry to two equivalent Co atoms. Both Th–Co bond lengths are 2.78 Å. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent Co atoms. There are two shorter (2.79 Å) and one longer (2.93 Å) Th–Co bond lengths. Co is bonded in a 6-coordinate geometry to six Th atoms.
DOI: 10.17188/1204958
title: Materials Data on Ti2Co by Materials Project

description: Ti2Co is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti is bonded to six equivalent Ti and six equivalent Co atoms to form a mixture of corner, edge, and face-sharing TiTi6Co6 cuboctahedra. All Ti–Ti bond lengths are 2.50 Å. All Ti–Co bond lengths are 2.94 Å. Co is bonded in a 12-coordinate geometry to twelve equivalent Ti and four equivalent Co atoms. All Co–Co bond lengths are 3.07 Å.
DOI: 10.17188/1204959
title: Materials Data on Zn13Co by Materials Project

description: CoZn13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with two equivalent CoZn12 cuboctahedra and faces with two equivalent ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.53–2.62 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share corners with two equivalent ZnZn10Co2 cuboctahedra and faces with two equivalent CoZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.70–2.78 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.77 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Co and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–2.89 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.86 Å. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and ten Zn atoms. There are one shorter (2.55 Å) and one longer (2.73 Å) Zn–Zn bond lengths.
DOI: 10.17188/1204960
title: Materials Data on Zr6Co23 by Materials Project

description: Co23Zr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Zr–Co bond distances ranging from 2.76–2.91 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to three equivalent Zr and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.51 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Co–Co bond lengths are 2.41 Å. In the third Co site, Co is bonded to four equivalent Zr and eight Co atoms to form a mixture of face and corner-sharing CoZr4Co8 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to three equivalent Zr and ten Co atoms. All Co–Co bond lengths are 2.79 Å.
DOI: 10.17188/1204961
title: Materials Data on CrGaFe2 by Materials Project

description: Fe2CrGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Ga atoms. All Cr–Fe bond lengths are 2.47 Å. All Cr–Ga bond lengths are 2.85 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Ga atoms. All Fe–Ga bond lengths are 2.47 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Cr and eight equivalent Fe atoms.
DOI: 10.17188/1204962
title: Materials Data on Tl2Au by Materials Project

description: AuTl2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Au is bonded in a 10-coordinate geometry to two equivalent Au and eight equivalent Tl atoms. Both Au–Au bond lengths are 2.88 Å. All Au–Tl bond lengths are 3.17 Å. Tl is bonded in a 4-coordinate geometry to four equivalent Au atoms.
DOI: 10.17188/1204963
title: Materials Data on Hf2Ga by Materials Project

description: Hf2Ga is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Ga atoms. All Hf–Ga bond lengths are 2.87 Å. Ga is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å.
DOI: 10.17188/1204964
title: Materials Data on CsGa7 by Materials Project

description: CsGa7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to fifteen Ga atoms. There are a spread of Cs–Ga bond distances ranging from 3.85–3.94 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Cs and four Ga atoms. There are one shorter (2.62 Å) and three longer (2.64 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Cs and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.83 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Cs and six Ga atoms. Both Ga–Ga bond lengths are 2.83 Å.
DOI: 10.17188/1204965
title: Materials Data on CsK2 by Materials Project

description: K2Cs is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of four cesium molecules and one K framework. In the K framework, there are two inequivalent K sites. In the first K site, K is bonded in a distorted hexagonal planar geometry to six equivalent K atoms. All K–K bond lengths are 4.55 Å. In the second K site, K is bonded in a distorted hexagonal planar geometry to six K atoms. There are two shorter (4.50 Å) and two longer (4.57 Å) K–K bond lengths.