cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692747
title: Materials Data on Na3LaV2O8 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: 10.5281/zenodo.1210173
title: A Meta-Analysis on the Reliability of Comparative Judgement Data

description: This is the data and R analysis script with the article "A Meta-Analysis on the Reliability of Comparative Judgement"
DOI: 10.17188/1692748
title: Materials Data on CaCeIn2 by Materials Project

description: CaCeIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ca–In bond lengths are 3.34 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ce–In bond lengths are 3.34 Å. In is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ce atoms.
DOI: 10.17188/1692749
title: Materials Data on NaLi2CrF6 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: 10.17188/1692750
title: Materials Data on P7Rh12 by Materials Project

description: Rh12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded to four P atoms to form distorted corner-sharing RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.25–2.42 Å. In the second Rh site, Rh is bonded in a 3-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.41–2.79 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.44–2.51 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.49 Å) and four longer (2.50 Å) Rh–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a distorted trigonal planar geometry to nine Rh atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Rh atoms. In the third P site, P is bonded in a 8-coordinate geometry to eight Rh atoms.
DOI: 10.17188/1692752
title: Materials Data on ZrP3 by Materials Project

description: ZrP3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr2+ is bonded to twelve P+0.67- atoms to form a mixture of corner, edge, and face-sharing ZrP12 cuboctahedra. There are four shorter (2.67 Å) and eight longer (2.94 Å) Zr–P bond lengths. There are two inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a 8-coordinate geometry to four equivalent Zr2+ and four equivalent P+0.67- atoms. All P–P bond lengths are 2.67 Å. In the second P+0.67- site, P+0.67- is bonded in a square co-planar geometry to four equivalent Zr2+ atoms.
DOI: 10.17188/1692753
title: Materials Data on MgMnMoS4 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: 10.17188/1692754
title: Materials Data on Sr5(ReN3)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: 10.17188/1692755
title: Materials Data on AlInO3 by Materials Project

description: InAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.67 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There is four shorter (1.93 Å) and two longer (1.97 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent In3+ and two equivalent Al3+ atoms to form distorted corner-sharing OAl2In2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1692756
title: Materials Data on NdCdHg2 by Materials Project

description: NdHg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Nd–Hg bond lengths are 3.19 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent Cd atoms. All Hg–Cd bond lengths are 3.19 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1692757
title: Materials Data on Na2NiPCO7 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: 10.17188/1692758
title: Materials Data on GdZnAsO by Materials Project

description: GdZnAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Gd–As bond lengths are 3.34 Å. All Gd–O bond lengths are 2.30 Å. Zn2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.57 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.
DOI: 10.17188/1692759
title: Materials Data on Er4MgCo by Materials Project

description: MgEr4Co crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Er atoms to form a mixture of corner and face-sharing MgEr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. There are a spread of Mg–Er bond distances ranging from 3.23–3.47 Å. There are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Er, and three equivalent Co atoms. All Er–Er bond lengths are 3.42 Å. All Er–Co bond lengths are 2.74 Å. In the second Er site, Er is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Er, and two equivalent Co atoms. All Er–Er bond lengths are 3.55 Å. Both Er–Co bond lengths are 2.73 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mg, ten Er, and two equivalent Co atoms. All Er–Er bond lengths are 3.55 Å. Both Er–Co bond lengths are 3.41 Å. Co is bonded in a 6-coordinate geometry to nine Er atoms.
DOI: 10.17188/1692761
title: Materials Data on Pr5Si3 by Materials Project

description: Pr5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Si atoms to form distorted corner-sharing PrSi6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are four shorter (3.17 Å) and two longer (3.49 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Pr–Si bond distances ranging from 3.08–3.25 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Pr atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. The Si–Si bond length is 2.56 Å.
DOI: 10.17188/1692762
title: Materials Data on Zr6Al16Pd7 by Materials Project

description: Zr6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Zr, four equivalent Pd, and eight Al atoms. All Zr–Zr bond lengths are 3.29 Å. All Zr–Pd bond lengths are 3.21 Å. There are four shorter (2.93 Å) and four longer (3.20 Å) Zr–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Zr and eight Al atoms to form distorted PdZr4Al8 cuboctahedra that share corners with four equivalent PdZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Pd4 tetrahedra, edges with four equivalent AlZr3Pd4 tetrahedra, and faces with eight equivalent PdZr4Al8 cuboctahedra. There are four shorter (2.54 Å) and four longer (2.73 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.60 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Zr and four Pd atoms to form distorted AlZr3Pd4 tetrahedra that share corners with six equivalent PdZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Pd4 tetrahedra, edges with three equivalent PdZr4Al8 cuboctahedra, edges with three equivalent AlZr3Pd4 tetrahedra, and faces with three equivalent AlZr3Pd4 tetrahedra.
DOI: 10.17188/1692763
title: Materials Data on GaCuNi2 by Materials Project

description: Ni2CuGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Cu and four equivalent Ga atoms. All Ni–Cu bond lengths are 2.48 Å. All Ni–Ga bond lengths are 2.48 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Ga atoms. All Cu–Ga bond lengths are 2.86 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Cu atoms.
DOI: 10.17188/1692764
title: Materials Data on Li3MnSiBO7 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: 10.17188/1692765
title: Materials Data on DyGaPd2 by Materials Project

description: DyPd2Ga is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ga atoms. There are six shorter (3.05 Å) and two longer (3.25 Å) Dy–Pd bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.01–3.09 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Dy and three equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.54–2.65 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Pd atoms.
DOI: 10.17188/1692766
title: Materials Data on Hf2Pd by Materials Project

description: Hf2Pd crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Hf–Pd bond lengths are 2.77 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four equivalent Pd atoms. There are two shorter (2.79 Å) and two longer (3.20 Å) Hf–Pd bond lengths. Pd is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1692767
title: Materials Data on EuScGe by Materials Project

description: EuScGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (3.23 Å) and one longer (3.29 Å) Eu–Ge bond lengths. Sc is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Sc–Ge bond lengths are 2.92 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Eu and four equivalent Sc atoms.
DOI: 10.17188/1692768
title: Materials Data on Li4Cr3CoO8 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: 10.17188/1692769
title: Materials Data on Ca2Cl2F by Materials Project

description: Ca2Cl2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ca2Cl2F cluster. Ca is bonded in a linear geometry to one Cl and one F atom. The Ca–Cl bond length is 2.40 Å. The Ca–F bond length is 2.16 Å. Cl is bonded in a single-bond geometry to one Ca atom. F is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1692770
title: Materials Data on La(Fe2B)6 by Materials Project

description: LaFe12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La is bonded to eighteen Fe and six equivalent B atoms to form distorted edge-sharing LaFe18B6 cuboctahedra. There are six shorter (3.15 Å) and twelve longer (3.30 Å) La–Fe bond lengths. All La–B bond lengths are 3.06 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted T-shaped geometry to one La and three equivalent B atoms. There are one shorter (2.14 Å) and two longer (2.18 Å) Fe–B bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent La and four equivalent B atoms. All Fe–B bond lengths are 2.06 Å. B is bonded in a 7-coordinate geometry to one La and seven Fe atoms.
DOI: 10.17188/1692771
title: Materials Data on Mg4Ti3 by Materials Project

description: Mg4Ti3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg6Ti6 cuboctahedra, edges with seven MgMg7Ti5 cuboctahedra, edges with eleven equivalent TiMg6Ti6 cuboctahedra, faces with seven equivalent TiMg6Ti6 cuboctahedra, and faces with thirteen MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.22 Å. There are a spread of Mg–Ti bond distances ranging from 3.02–3.32 Å. In the second Mg site, Mg is bonded to nine equivalent Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg6Ti6 cuboctahedra, edges with nine MgMg7Ti5 cuboctahedra, edges with nine equivalent TiMg6Ti6 cuboctahedra, faces with nine equivalent TiMg6Ti6 cuboctahedra, and faces with eleven MgMg7Ti5 cuboctahedra. All Mg–Ti bond lengths are 3.27 Å. Ti is bonded to six Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg7Ti5 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, edges with fourteen MgMg7Ti5 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten equivalent TiMg6Ti6 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.92 Å) Ti–Ti bond lengths.
DOI: 10.17188/1692773
title: Materials Data on Mg3Hg by Materials Project

description: Mg3Hg is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Hg atoms to form distorted MgMg8Hg4 cuboctahedra that share corners with four equivalent HgMg12 cuboctahedra, corners with fourteen equivalent MgMg8Hg4 cuboctahedra, edges with six equivalent HgMg12 cuboctahedra, edges with twelve equivalent MgMg8Hg4 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Hg4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.17 Å. There are two shorter (3.10 Å) and two longer (3.14 Å) Mg–Hg bond lengths. Hg is bonded to twelve equivalent Mg atoms to form HgMg12 cuboctahedra that share corners with six equivalent HgMg12 cuboctahedra, corners with twelve equivalent MgMg8Hg4 cuboctahedra, edges with eighteen equivalent MgMg8Hg4 cuboctahedra, faces with eight equivalent HgMg12 cuboctahedra, and faces with twelve equivalent MgMg8Hg4 cuboctahedra.
DOI: 10.17188/1692774
title: Materials Data on Ba3Ca by Materials Project

description: Ba3Ca is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with twelve equivalent BaBa8Ca4 cuboctahedra, edges with eight equivalent CaBa12 cuboctahedra, edges with sixteen BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with fourteen BaBa8Ca4 cuboctahedra. There are four shorter (4.32 Å) and four longer (4.41 Å) Ba–Ba bond lengths. All Ba–Ca bond lengths are 4.41 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with four equivalent BaBa8Ca4 cuboctahedra, corners with eight equivalent CaBa12 cuboctahedra, edges with twenty-four BaBa8Ca4 cuboctahedra, faces with six equivalent CaBa12 cuboctahedra, and faces with twelve BaBa8Ca4 cuboctahedra. All Ba–Ca bond lengths are 4.32 Å. Ca is bonded to twelve Ba atoms to form CaBa12 cuboctahedra that share corners with four equivalent CaBa12 cuboctahedra, corners with eight equivalent BaBa8Ca4 cuboctahedra, edges with eight equivalent CaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with fourteen BaBa8Ca4 cuboctahedra.
DOI: 10.17188/1692775
title: Materials Data on Ca2Mg by Materials Project

description: Ca2Mg crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ca2Mg sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six equivalent Mg atoms. There are two shorter (3.41 Å) and four longer (3.56 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to two equivalent Mg atoms. Both Ca–Mg bond lengths are 3.48 Å. Mg is bonded in a body-centered cubic geometry to eight Ca atoms.
DOI: 10.17188/1692776
title: Materials Data on Cs2AsH5O6 by Materials Project

description: Cs2AsH5O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (3.11 Å) and one longer (3.13 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 2.98–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six H1+ and four O2- atoms. There are a spread of Cs–H bond distances ranging from 3.14–3.28 Å. There are a spread of Cs–O bond distances ranging from 3.18–3.32 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.80 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two equivalent Cs1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to three Cs1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to three Cs1+ and two H1+ atoms.
DOI: 10.17188/1692777
title: Materials Data on Co2AsHO5 by Materials Project

description: Co2(OH)(AsO4) crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent CoO5 trigonal bipyramids, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.27 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with four equivalent CoO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Co–O bond distances ranging from 2.02–2.12 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with four equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–64°. All As–O bond lengths are 1.73 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Co2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom.