cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199930
title: Materials Data on KH18RuN6(ClO2)4 by Materials Project

description: K(O2Cl)4Ru(NH3)6 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ru(NH3)6 clusters and three K(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each Ru(NH3)6 cluster, Ru5+ is bonded in an octahedral geometry to six equivalent N+0.67- atoms. All Ru–N bond lengths are 2.12 Å. N+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In each K(O2Cl)4 sheet, K1+ is bonded in a body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 2.94 Å. Both K–Cl bond lengths are 3.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ atom.
DOI: 10.17188/1199931
title: Materials Data on AlH18Ru(NF)6 by Materials Project

description: Ru(NH3)6AlF6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four AlF6 clusters and four Ru(NH3)6 clusters. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Al–F bond lengths are 1.84 Å. F1- is bonded in a single-bond geometry to one Al3+ atom. In each Ru(NH3)6 cluster, Ru3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Ru–N bond lengths are 2.12 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three 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.
DOI: 10.17188/1199932
title: Materials Data on Cs(BH)6 by Materials Project

description: Cs(BH)6 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. Cs is bonded in a distorted q6 geometry to twelve equivalent H atoms. All Cs–H bond lengths are 3.18 Å. B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. H is bonded in a single-bond geometry to two equivalent Cs and one B atom.
DOI: 10.17188/1199933
title: Materials Data on SO3 by Materials Project

description: SO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four 13771-24-9 molecules. there are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.66 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.41–1.65 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.41–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1199934
title: Materials Data on CsHSeO4 by Materials Project

description: CsHSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.44 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Se6+ atom.
DOI: 10.17188/1199935
title: Materials Data on MgAlH4O2F5 by Materials Project

description: MgAlH4O2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MgO2F4 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 43°. Both Mg–O bond lengths are 2.09 Å. All Mg–F bond lengths are 2.02 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent MgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There is four shorter (1.82 Å) and two longer (1.86 Å) Al–F bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one Mg2+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1199936
title: Materials Data on Na5ScH4(C2O7)2 by Materials Project

description: Na5ScH4(C2O7)2 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.69 Å. In the second Na1+ site, Na1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.25 Å) Sc–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sc3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sc3+, and one C4+ atom.
DOI: 10.17188/1199937
title: Materials Data on CuP2H8CN2O5 by Materials Project

description: CuCP2N2H8O5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CuCP2N2H8O5 ribbons oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent PH2O2 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cu–O bond distances ranging from 1.97–2.56 Å. C4- is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.26 Å. P5+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. Both P–O bond lengths are 1.53 Å. N3- is bonded in a trigonal planar geometry to one C4- and two H1+ atoms. Both N–H bond lengths are 1.02 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 P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one C4- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom.
DOI: 10.17188/1199938
title: Materials Data on AcH2 by Materials Project

description: AcH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Ac–H bond lengths are 2.56 Å. H is bonded to four equivalent Ac atoms to form a mixture of edge and corner-sharing HAc4 tetrahedra.
DOI: 10.17188/1199939
title: Materials Data on LiLa2HO3 by Materials Project

description: LiLa2HO3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1- and four O2- atoms to form corner-sharing LiH2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Li–H bond lengths are 1.79 Å. There are two shorter (1.90 Å) and two longer (2.29 Å) Li–O bond lengths. La3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both La–H bond lengths are 2.59 Å. There are a spread of La–O bond distances ranging from 2.41–2.66 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent La3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent La3+ atoms to form distorted OLi2La4 octahedra that share corners with fourteen OLi2La4 octahedra, edges with two equivalent OLi2La4 octahedra, and faces with four equivalent OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent La3+ atoms to form distorted OLiLa5 octahedra that share corners with eleven OLi2La4 octahedra, edges with eight equivalent OLiLa5 octahedra, and faces with two equivalent OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.
DOI: 10.17188/1199940
title: Materials Data on LiCe2HO3 by Materials Project

description: LiCe2HO3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1- and four O2- atoms to form corner-sharing LiH2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Li–H bond lengths are 1.75 Å. There are two shorter (1.88 Å) and two longer (2.22 Å) Li–O bond lengths. Ce3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both Ce–H bond lengths are 2.55 Å. There are a spread of Ce–O bond distances ranging from 2.32–2.61 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ce3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Ce3+ atoms to form distorted OLi2Ce4 octahedra that share corners with fourteen OLi2Ce4 octahedra, edges with two equivalent OLi2Ce4 octahedra, and faces with four equivalent OLiCe5 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Ce3+ atoms to form distorted OLiCe5 octahedra that share corners with eleven OLi2Ce4 octahedra, edges with eight equivalent OLiCe5 octahedra, and faces with two equivalent OLi2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.7302/tnn1-7y86
title: Computed tomography voxel dataset for ummz:herps:90288-SEPSINA TETRADACTYLA-Skull
DOI: 10.17188/1199941
title: Materials Data on DyTl3 by Materials Project

description: DyTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Tl atoms to form DyTl12 cuboctahedra that share corners with twelve equivalent DyTl12 cuboctahedra, edges with twenty-four equivalent TlDy4Tl8 cuboctahedra, faces with six equivalent DyTl12 cuboctahedra, and faces with twelve equivalent TlDy4Tl8 cuboctahedra. All Dy–Tl bond lengths are 3.38 Å. Tl is bonded to four equivalent Dy and eight equivalent Tl atoms to form distorted TlDy4Tl8 cuboctahedra that share corners with twelve equivalent TlDy4Tl8 cuboctahedra, edges with eight equivalent DyTl12 cuboctahedra, edges with sixteen equivalent TlDy4Tl8 cuboctahedra, faces with four equivalent DyTl12 cuboctahedra, and faces with fourteen equivalent TlDy4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.38 Å.
DOI: 10.17188/1199942
title: Materials Data on LiNd2HO3 by Materials Project

description: LiNd2HO3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1- and four O2- atoms to form corner-sharing LiH2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Li–H bond lengths are 1.75 Å. There are two shorter (1.86 Å) and two longer (2.24 Å) Li–O bond lengths. Nd3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both Nd–H bond lengths are 2.54 Å. There are a spread of Nd–O bond distances ranging from 2.38–2.61 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Nd3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Nd3+ atoms to form distorted OLi2Nd4 octahedra that share corners with fourteen OLi2Nd4 octahedra, edges with two equivalent OLi2Nd4 octahedra, and faces with four equivalent OLiNd5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Nd3+ atoms to form distorted OLiNd5 octahedra that share corners with eleven OLi2Nd4 octahedra, edges with eight equivalent OLiNd5 octahedra, and faces with two equivalent OLi2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.
DOI: 10.17188/1199943
title: Materials Data on DyH2 by Materials Project

description: DyH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Dy–H bond lengths are 2.25 Å. H is bonded to four equivalent Dy atoms to form a mixture of edge and corner-sharing HDy4 tetrahedra.
DOI: 10.17188/1199944
title: Materials Data on HoH2 by Materials Project

description: HoH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Ho–H bond lengths are 2.23 Å. H is bonded to four equivalent Ho atoms to form a mixture of edge and corner-sharing HHo4 tetrahedra.
DOI: 10.17188/1199945
title: Materials Data on LaH2 by Materials Project

description: LaH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All La–H bond lengths are 2.45 Å. H1- is bonded to four equivalent La2+ atoms to form a mixture of edge and corner-sharing HLa4 tetrahedra.
DOI: 10.17188/1199946
title: Materials Data on NbH2 by Materials Project

description: NbH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Nb–H bond lengths are 1.98 Å. H1- is bonded to four equivalent Nb2+ atoms to form a mixture of corner and edge-sharing HNb4 tetrahedra.
DOI: 10.17188/1199947
title: Materials Data on ZrH2 by Materials Project

description: ZrH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Zr–H bond lengths are 2.09 Å. H1- is bonded to four equivalent Zr2+ atoms to form a mixture of corner and edge-sharing HZr4 tetrahedra.
DOI: 10.17188/1199948
title: Materials Data on CuP2(HO)4 by Materials Project

description: CuP2(HO)4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CuP2(HO)4 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.97 Å. P1+ is bonded in a distorted tetrahedral geometry to two H1+ and two O2- atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P1+ atom.
DOI: 10.17188/1199949
title: Materials Data on PH8N2O3F by Materials Project

description: (NH4)2PO3F is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules and four fluorophosphoric acid molecules.
DOI: 10.17188/1199950
title: Materials Data on YF3 by Materials Project

description: YF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.35 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1199951
title: Materials Data on BH3NF3 by Materials Project

description: BNH3F3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight BNH3F3 clusters. B3+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The B–N bond length is 1.59 Å. All B–F bond lengths are 1.41 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three 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. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1199952
title: Materials Data on TiH2 by Materials Project

description: TiH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Ti–H bond lengths are 1.92 Å. H1- is bonded to four equivalent Ti2+ atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra.
DOI: 10.17188/1199953
title: Materials Data on CuH2(SeO3)2 by Materials Project

description: CuH2(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.51 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one H1+, and one Se4+ atom.
DOI: 10.17188/1199954
title: Materials Data on Li2H2SeO5 by Materials Project

description: Li2H2SeO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with three equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 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. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with seven LiO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom.
DOI: 10.17188/1199955
title: Materials Data on DyIr3 by Materials Project

description: DyIr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Ir atoms to form a mixture of face and corner-sharing DyIr12 cuboctahedra. All Dy–Ir bond lengths are 2.87 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Dy atoms.