cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206833
title: Materials Data on Zn(GaS2)2 by Materials Project

description: ZnGa2S4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with eight equivalent GaS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1206834
title: Materials Data on Th(CrGe)2 by Materials Project

description: ThCr2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight equivalent Cr and eight equivalent Ge atoms. All Th–Cr bond lengths are 3.38 Å. All Th–Ge bond lengths are 3.23 Å. Cr is bonded to four equivalent Th and four equivalent Ge atoms to form a mixture of edge, face, and corner-sharing CrTh4Ge4 tetrahedra. All Cr–Ge bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Th, four equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.63 Å.
DOI: 10.17188/1206835
title: Materials Data on Na(Nd2Se3)4 by Materials Project

description: Na(Nd2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to eight Se2- atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent NdSe8 hexagonal bipyramids, edges with four equivalent NdSe8 hexagonal bipyramids, and faces with eight NdSe8 hexagonal bipyramids. There are four shorter (3.03 Å) and four longer (3.27 Å) Na–Se bond lengths. There are three inequivalent Nd+2.88+ sites. In the first Nd+2.88+ site, Nd+2.88+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.97–3.23 Å. In the second Nd+2.88+ site, Nd+2.88+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, faces with two equivalent NaSe8 hexagonal bipyramids, and faces with six NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.23 Å. In the third Nd+2.88+ site, Nd+2.88+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent NdSe8 hexagonal bipyramids, and faces with eight NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Na1+ and five Nd+2.88+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNaNd5 octahedra. The corner-sharing octahedra tilt angles range from 14–52°. In the second Se2- site, Se2- is bonded to one Na1+ and five Nd+2.88+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNaNd5 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. In the third Se2- site, Se2- is bonded to six Nd+2.88+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°.
DOI: 10.17188/1206836
title: Materials Data on Ta2MnO6 by Materials Project

description: MnTa2O6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six TaO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with six equivalent MnO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ta–O bond distances ranging from 1.96–2.08 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mn–O bond distances ranging from 2.09–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Mn2+ atom.
DOI: 10.17188/1206837
title: Materials Data on LiSmS2 by Materials Project

description: LiSmS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent SmS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.78 Å) and two longer (2.86 Å) Li–S bond lengths. Sm3+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent SmS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.78 Å) and two longer (2.79 Å) Sm–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SLi3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.78 Å) and one longer (2.79 Å) S–Sm bond lengths. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SLi3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SLi3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SLi3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.78 Å) and one longer (2.79 Å) S–Sm bond lengths.
DOI: 10.17188/1206838
title: Materials Data on KMgF3 by Materials Project

description: KMgF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent MgF6 octahedra. All K–F bond lengths are 2.87 Å. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent MgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–F bond lengths are 2.03 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1206839
title: Materials Data on Pr5AgS8 by Materials Project

description: Pr5AgS8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.18 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.87 Å) and four longer (3.06 Å) Pr–S bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.86 Å) and four longer (3.23 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Ag1+ atom.
DOI: 10.17188/1206840
title: Materials Data on LiInSe2 by Materials Project

description: LiInSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.84 Å) and two longer (2.93 Å) Li–Se bond lengths. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.69 Å) and four longer (2.84 Å) In–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.84 Å) and one longer (2.93 Å) Se–Li bond lengths. There are one shorter (2.69 Å) and two longer (2.84 Å) Se–In bond lengths. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.84 Å) and one longer (2.93 Å) Se–Li bond lengths. There are one shorter (2.69 Å) and two longer (2.84 Å) Se–In bond lengths.
DOI: 10.17188/1206841
title: Materials Data on Na2TbO3 by Materials Project

description: Na2TbO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent TbO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent TbO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Na–O bond distances ranging from 2.46–2.53 Å. Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent TbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Tb–O bond distances ranging from 2.27–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Tb4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°.
DOI: 10.17188/1206843
title: Materials Data on HfB by Materials Project

description: HfB is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded to six equivalent B atoms to form a mixture of edge and corner-sharing HfB6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–B bond lengths are 2.42 Å. B is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing BHf6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1206844
title: Materials Data on Fe2CoO4 by Materials Project

description: CoFe2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.92 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.04 Å) and four longer (2.06 Å) Fe–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.09 Å) and two longer (2.15 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Co2+ atoms.
DOI: 10.17188/1206845
title: Materials Data on Sr(SmS2)2 by Materials Project

description: Sr(SmS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent S2- atoms to form distorted SrS8 hexagonal bipyramids that share corners with eight equivalent SmS8 hexagonal bipyramids, edges with four equivalent SrS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.95 Å) and four longer (3.13 Å) Sr–S bond lengths. Sm3+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent SrS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent SrS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.83–3.10 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four equivalent Sm3+ atoms.
DOI: 10.17188/1206846
title: Materials Data on BaVS3 by Materials Project

description: BaVS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent VS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Ba–S bond distances ranging from 3.35–3.52 Å. V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent VS6 octahedra. There are a spread of V–S bond distances ranging from 2.20–2.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.
DOI: 10.17188/1206847
title: Materials Data on Er(MnGe)6 by Materials Project

description: ErMn6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded to eight Ge atoms to form distorted edge-sharing ErGe8 hexagonal bipyramids. There are two shorter (2.80 Å) and six longer (2.99 Å) Er–Ge bond lengths. Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.52–2.69 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Er, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Mn atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms.
DOI: 10.17188/1206849
title: Materials Data on Er(NiP)2 by Materials Project

description: ErNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Er–P bond lengths are 2.95 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Er3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.28 Å.
DOI: 10.17188/1206850
title: Materials Data on Tb(CuSi)2 by Materials Project

description: TbCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Tb–Si bond lengths are 3.05 Å. Cu2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tb4+, four equivalent Cu2+, and one Si4- atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1206852
title: Materials Data on ErP5O14 by Materials Project

description: ErP5O14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.65 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.63 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Er3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1206854
title: Materials Data on Na3HfF7 by Materials Project

description: Na3HfF7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.55 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.36 Å. Hf4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Hf–F bond distances ranging from 2.05–2.09 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Hf4+ atom. In the second F1- site, F1- is bonded to three Na1+ and one Hf4+ atom to form a mixture of edge and corner-sharing FNa3Hf tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded to three Na1+ and one Hf4+ atom to form a mixture of edge and corner-sharing FNa3Hf tetrahedra. In the fifth F1- site, F1- is bonded to three Na1+ and one Hf4+ atom to form a mixture of edge and corner-sharing FNa3Hf tetrahedra.
DOI: 10.17188/1206857
title: Materials Data on Co2RuO4 by Materials Project

description: Co2RuO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent RuO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.00 Å) and four longer (2.06 Å) Ru–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent RuO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.97 Å) and two longer (1.99 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent RuO6 octahedra. There are four shorter (2.06 Å) and two longer (2.18 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ru4+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru4+ and three Co2+ atoms.