cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280422
title: Materials Data on Fe2CuH4(OF4)2 by Materials Project

description: Fe2CuH4(OF4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent CuO2F4 octahedra and corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Fe–F bond distances ranging from 1.93–1.99 Å. Cu2+ is bonded to two equivalent O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. Both Cu–O bond lengths are 1.95 Å. There are two shorter (1.93 Å) and two longer (2.54 Å) Cu–F bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Fe3+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1280423
title: Materials Data on Y2H2C by Materials Project

description: Y2CH2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Y3+ is bonded to three equivalent C4- and four equivalent H1- atoms to form a mixture of distorted corner and edge-sharing YH4C3 pentagonal bipyramids. All Y–C bond lengths are 2.52 Å. There are one shorter (2.31 Å) and three longer (2.34 Å) Y–H bond lengths. C4- is bonded to six equivalent Y3+ atoms to form CY6 octahedra that share corners with twelve equivalent HY4 tetrahedra, edges with six equivalent CY6 octahedra, and edges with six equivalent HY4 tetrahedra. H1- is bonded to four equivalent Y3+ atoms to form HY4 tetrahedra that share corners with six equivalent CY6 octahedra, corners with six equivalent HY4 tetrahedra, edges with three equivalent CY6 octahedra, and edges with three equivalent HY4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–57°.
DOI: 10.17188/1280424
title: Materials Data on GaCuPt2 by Materials Project

description: Pt2CuGa crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pt2- is bonded in a distorted body-centered cubic geometry to four equivalent Cu1+ and four equivalent Ga3+ atoms. All Pt–Cu bond lengths are 2.69 Å. All Pt–Ga bond lengths are 2.69 Å. Cu1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. Ga3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1280425
title: Materials Data on Mg7TiH16 by Materials Project

description: Mg7TiH16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 2.09 Å. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There are four shorter (2.02 Å) and four longer (2.07 Å) Mg–H bond lengths. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Ti–H bond lengths are 1.95 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Mg2+ and one Ti2+ atom to form a mixture of corner and edge-sharing HMg3Ti tetrahedra. In the second H1- site, H1- is bonded to four Mg2+ atoms to form a mixture of corner and edge-sharing HMg4 tetrahedra.
DOI: 10.17188/1280426
title: Materials Data on KAlH2CO5 by Materials Project

description: KAlCH2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.88 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. All Al–O bond lengths are 1.92 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom.
DOI: 10.17188/1280427
title: Materials Data on Eu2MgH6 by Materials Project

description: Eu2MgH6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six equivalent EuH12 cuboctahedra and faces with six equivalent EuH12 cuboctahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Mg–H bond lengths. Eu2+ is bonded to twelve H1- atoms to form EuH12 cuboctahedra that share corners with six equivalent EuH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with eight equivalent EuH12 cuboctahedra, and faces with three equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Eu–H bond distances ranging from 2.58–2.86 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to one Mg2+ and four equivalent Eu2+ atoms. In the second H1- site, H1- is bonded in a 1-coordinate geometry to one Mg2+ and four equivalent Eu2+ atoms.
DOI: 10.17188/1280428
title: Materials Data on CaZrGeO5 by Materials Project

description: CaZrGeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.03 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Zr–O bond distances ranging from 2.06–2.16 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Zr–O bond distances ranging from 2.05–2.17 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Ge4+ atom.
DOI: 10.17188/1280429
title: Materials Data on Ba3CaRu2O9 by Materials Project

description: Ba3CaRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.94–3.27 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.99 Å) and six longer (3.00 Å) Ba–O bond lengths. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Ca–O bond lengths are 2.27 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°.
DOI: 10.17188/1280430
title: Materials Data on NaHSeO4 by Materials Project

description: NaHSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with six equivalent SeO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.39–2.49 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.74 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–65°. There are a spread of Se–O bond distances ranging from 1.64–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom.
DOI: 10.17188/1280431
title: Materials Data on UW3O11 by Materials Project

description: UW3O11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent WO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent WO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of U–O bond distances ranging from 1.98–2.51 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of W–O bond distances ranging from 1.87–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent U4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. Both O–W bond lengths are 1.96 Å. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and two equivalent W6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U4+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms.
DOI: 10.17188/1280432
title: Materials Data on Ca(H2N)2 by Materials Project

description: Ca(NH2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four calcium;azanide molecules. Ca2+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1280433
title: Materials Data on CuPt by Materials Project

description: PtCu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Pt2- and six Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing PtCu6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.75 Å. All Pt–Cu bond lengths are 2.67 Å. In the second Pt2- site, Pt2- is bonded to ten equivalent Pt2- and six Cu2+ atoms to form distorted PtCu6Pt10 cuboctahedra that share corners with twelve PtCu6Pt6 cuboctahedra, edges with sixteen PtCu6Pt6 cuboctahedra, and faces with sixteen equivalent PtCu6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.75–5.49 Å. All Pt–Cu bond lengths are 2.67 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a hexagonal planar geometry to six equivalent Pt2- atoms. In the second Cu2+ site, Cu2+ is bonded in a hexagonal planar geometry to six Pt2- atoms. All Cu–Pt bond lengths are 2.67 Å. In the third Cu2+ site, Cu2+ is bonded in a hexagonal planar geometry to six Pt2- atoms.
DOI: 10.17188/1280434
title: Materials Data on NaV3H6(SO7)2 by Materials Project

description: NaV3H6(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent VO6 octahedra. There are six shorter (2.80 Å) and six longer (2.99 Å) Na–O bond lengths. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.02 Å) and two longer (2.10 Å) V–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S3+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO12 cuboctahedra and corners with three equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one V5+, and one S3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent V5+, and one H1+ atom.
DOI: 10.17188/1280435
title: Materials Data on K2FeH4(SO5)2 by Materials Project

description: K2FeH4(SO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.25 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.18 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Fe2+, and two H1+ atoms.
DOI: 10.17188/1280436
title: Materials Data on CsFeSiO4 by Materials Project

description: CsFeSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.54 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.91 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Cs1+, one Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Fe3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Fe3+, and one Si4+ atom.
DOI: 10.17188/1280437
title: Materials Data on H8C3N2O by Materials Project

description: (CNH4)2CO crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and sixteen methylamine molecules.
DOI: 10.17188/1280438
title: Materials Data on KMnF3 by Materials Project

description: KMnF3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, and faces with eight MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.92–3.14 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, and faces with eight MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.88–3.15 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six MnF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six MnF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two Mn2+ atoms.
DOI: 10.17188/1280439
title: Materials Data on K2CoH4(SeO5)2 by Materials Project

description: K2CoH4(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.28 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.14 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Co2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two H1+ atoms.