cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748810
title: Materials Data on MnCd4S5 by Materials Project

description: MnCd4S5 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six CdS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.50 Å) Mn–S bond lengths. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine CdS4 tetrahedra. All Cd–S bond lengths are 2.57 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.56 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine CdS4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.59 Å) Cd–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the second S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Mn2+ and one Cd2+ atom to form corner-sharing SMn3Cd tetrahedra. In the fifth S2- site, S2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra.
DOI: 10.17188/1748811
title: Materials Data on YSi2Ag3O7 by Materials Project

description: YAg3Si2O7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.28 Å) and three longer (2.29 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Y–O bond lengths are 2.30 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ag–O bond lengths are 2.60 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ag–O bond lengths are 2.67 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.69 Å. In the fourth Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.34 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra, a cornercorner with one YO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, two Ag1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, two Ag1+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, two equivalent Ag1+, and one Si4+ atom.
DOI: 10.17188/1748812
title: Materials Data on Na2AgIrF6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1748813
title: Materials Data on Li5V3P8O29 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1748814
title: Materials Data on Ho2Fe17C by Materials Project

description: Ho2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Ho–Fe bond distances ranging from 3.00–3.30 Å. The Ho–C bond length is 2.50 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.64 Å. In the fourth Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with eight FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with four equivalent FeHo3Fe9 cuboctahedra, and faces with eight FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Fe–Fe bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form distorted FeHo2Fe10 cuboctahedra that share corners with twelve FeHo2Fe10 cuboctahedra, edges with four equivalent FeHo3Fe9 cuboctahedra, faces with eight FeHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to three equivalent Ho and nine Fe atoms to form FeHo3Fe9 cuboctahedra that share corners with twelve FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with six FeHo2Fe10 cuboctahedra, faces with seven FeHo2Fe10 cuboctahedra, and a faceface with one CHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are one shorter (2.50 Å) and one longer (2.53 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–C bond length is 1.92 Å. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with ten FeHo2Fe10 cuboctahedra and faces with eight FeHo2Fe10 cuboctahedra.
DOI: 10.17188/1748816
title: Materials Data on Pb2C(SO3)2 by Materials Project

description: Pb2CSO6S crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Pb2CSO6 framework. In the Pb2CSO6 framework, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.84 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom.
DOI: 10.17188/1748817
title: Materials Data on Y2Cd3N4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1748818
title: Materials Data on Co2(CN2)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1748820
title: Materials Data on CsYZnTe3 by Materials Project

description: CsYZnTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.20 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with two equivalent YTe6 octahedra, edges with two equivalent YTe6 octahedra, and edges with four equivalent ZnTe4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are two shorter (3.09 Å) and four longer (3.14 Å) Y–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four equivalent YTe6 octahedra. There are two shorter (2.64 Å) and two longer (2.83 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Y3+, and one Zn2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Y3+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1748821
title: Materials Data on CsMg6Fe by Materials Project

description: CsMg6Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to eight Mg and two equivalent Fe atoms. There are a spread of Cs–Mg bond distances ranging from 4.18–4.28 Å. Both Cs–Fe bond lengths are 4.25 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Cs, four Mg, and one Fe atom. There are two shorter (2.99 Å) and two longer (3.09 Å) Mg–Mg bond lengths. The Mg–Fe bond length is 2.63 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Mg, and two equivalent Fe atoms. The Mg–Mg bond length is 3.03 Å. Both Mg–Fe bond lengths are 2.87 Å. In the third Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg atoms. Both Mg–Mg bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. Fe is bonded in a 6-coordinate geometry to two equivalent Cs and six Mg atoms.
DOI: 10.17188/1748822
title: Materials Data on CuC4(NO5)2 by Materials Project

description: Cu(C2O4)2CuC4(NO6)2N2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, one copper;oxalic acid molecule, and one CuC4(NO6)2 cluster. In the CuC4(NO6)2 cluster, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.63 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C4+ atom.
DOI: 10.17188/1748823
title: Materials Data on KNa4Cl5 by Materials Project

description: KNa4Cl5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with six equivalent KCl6 octahedra, and edges with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. All K–Cl bond lengths are 3.09 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with three equivalent KCl6 octahedra, corners with three equivalent NaCl6 octahedra, edges with three equivalent KCl6 octahedra, and edges with nine NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Na–Cl bond lengths are 2.87 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.88 Å) and three longer (2.89 Å) Na–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and three equivalent Na1+ atoms to form a mixture of corner and edge-sharing ClK3Na3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to six equivalent Na1+ atoms to form a mixture of corner and edge-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of corner and edge-sharing ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1748824
title: Materials Data on LiMnPCO7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1748825
title: Materials Data on ErMn2O4 by Materials Project

description: ErMn2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er3+ is bonded to four O2- atoms to form ErO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Er–O bond distances ranging from 2.13–2.15 Å. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent ErO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.39 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent ErO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.20 Å) and two longer (2.22 Å) Mn–O bond lengths. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent ErO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.08 Å) and two longer (2.31 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Er3+ and three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Er3+ and three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Er3+ and three Mn+2.50+ atoms.
DOI: 10.17188/1748826
title: Materials Data on ErBi3 by Materials Project

description: ErBi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Bi atoms to form a mixture of face and corner-sharing ErBi12 cuboctahedra. All Er–Bi bond lengths are 3.49 Å. Bi is bonded in a distorted square co-planar geometry to four equivalent Er atoms.
DOI: 10.17188/1748827
title: Materials Data on CdInAgTe3 by Materials Project

description: AgCdInTe3 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with five equivalent CdTe4 tetrahedra, and corners with five equivalent InTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.81–2.84 Å. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with two equivalent CdTe4 tetrahedra, corners with five equivalent AgTe4 tetrahedra, and corners with five equivalent InTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.85–2.90 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra, corners with five equivalent AgTe4 tetrahedra, and corners with five equivalent CdTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.81–2.90 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+, one Cd2+, and one In3+ atom to form corner-sharing TeCdInAg2 tetrahedra. In the second Te2- site, Te2- is bonded to one Ag1+, two equivalent Cd2+, and one In3+ atom to form corner-sharing TeCd2InAg tetrahedra. In the third Te2- site, Te2- is bonded to one Ag1+, one Cd2+, and two equivalent In3+ atoms to form corner-sharing TeCdIn2Ag tetrahedra.
DOI: 10.17188/1748828
title: Materials Data on SrNb2CuClO7 by Materials Project

description: SrNb2CuO7Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.80 Å) Sr–O bond lengths. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Nb–O bond distances ranging from 1.84–2.19 Å. Cu3+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.79 Å. All Cu–Cl bond lengths are 2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu3+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cu3+ atoms.
DOI: 10.17188/1748829
title: Materials Data on ErZnSn by Materials Project

description: ErZnSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. All Er–Zn bond lengths are 2.96 Å. All Er–Sn bond lengths are 3.35 Å. In the second Er site, Er is bonded to six equivalent Zn and six equivalent Sn atoms to form distorted face-sharing ErZn6Sn6 octahedra. All Er–Zn bond lengths are 3.57 Å. All Er–Sn bond lengths are 3.13 Å. Zn is bonded in a 10-coordinate geometry to six Er, one Zn, and three equivalent Sn atoms. The Zn–Zn bond length is 2.80 Å. All Zn–Sn bond lengths are 2.70 Å. Sn is bonded in a 9-coordinate geometry to six Er and three equivalent Zn atoms.
DOI: 10.17188/1748831
title: Materials Data on Li2MnVP2(HO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1748832
title: Materials Data on NaTl2Au by Materials Project

description: NaAuTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaAuTl2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Tl atoms. Both Na–Tl bond lengths are 3.09 Å. Au is bonded in a linear geometry to two equivalent Tl atoms. Both Au–Tl bond lengths are 2.71 Å. Tl is bonded in a linear geometry to one Na and one Au atom.
DOI: 10.17188/1748833
title: Materials Data on Cr12As5C by Materials Project

description: Cr12CAs5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Cr sites. In the first Cr site, Cr is bonded in a 4-coordinate geometry to two equivalent C and two equivalent As atoms. Both Cr–C bond lengths are 2.16 Å. Both Cr–As bond lengths are 2.50 Å. In the second Cr site, Cr is bonded to four As atoms to form a mixture of distorted edge and corner-sharing CrAs4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.47 Å) Cr–As bond lengths. In the third Cr site, Cr is bonded in a 2-coordinate geometry to two equivalent C and two As atoms. Both Cr–C bond lengths are 2.17 Å. There are one shorter (2.53 Å) and one longer (2.56 Å) Cr–As bond lengths. In the fourth Cr site, Cr is bonded to four As atoms to form a mixture of distorted edge and corner-sharing CrAs4 tetrahedra. There are a spread of Cr–As bond distances ranging from 2.37–2.42 Å. In the fifth Cr site, Cr is bonded in a 5-coordinate geometry to one C and four equivalent As atoms. The Cr–C bond length is 2.41 Å. All Cr–As bond lengths are 2.55 Å. In the sixth Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.57 Å) and four longer (2.60 Å) Cr–As bond lengths. In the seventh Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Cr–As bond distances ranging from 2.53–2.66 Å. In the eighth Cr site, Cr is bonded in a 1-coordinate geometry to one C and four As atoms. The Cr–C bond length is 2.29 Å. There are two shorter (2.58 Å) and two longer (2.62 Å) Cr–As bond lengths. C is bonded in a 9-coordinate geometry to nine Cr atoms. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the third As site, As is bonded in a 9-coordinate geometry to nine Cr atoms.
DOI: 10.17188/1748834
title: Materials Data on RbCoO2 by Materials Project

description: RbCoO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Rb–O bond lengths are 3.52 Å. Co3+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.84 Å. O2- is bonded in a linear geometry to six equivalent Rb1+ and two equivalent Co3+ atoms.