cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759882
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted tetrahedral geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.74 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and eight Si atoms. There are one shorter (3.13 Å) and one longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.76–3.23 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.08 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.04 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.04 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.49 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.86 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.50 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.35 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.41 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.
DOI: 10.17188/1759883
title: Materials Data on Li11V4F24 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: 10.17188/1759884
title: Materials Data on ScTiTl2 by Materials Project

description: ScTiTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScTiTl2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Tl atoms. Both Sc–Tl bond lengths are 2.90 Å. Ti is bonded in a linear geometry to two equivalent Tl atoms. Both Ti–Tl bond lengths are 2.82 Å. Tl is bonded in a linear geometry to one Sc and one Ti atom.
DOI: 10.17188/1759886
title: Materials Data on Ba2GaBiTe5 by Materials Project

description: Ba2GaBiTe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.63–3.85 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent BiTe6 octahedra and an edgeedge with one BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ga–Te bond distances ranging from 2.59–2.69 Å. Bi3+ is bonded to six Te2- atoms to form distorted BiTe6 octahedra that share corners with three equivalent GaTe4 tetrahedra, edges with two equivalent BiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Bi–Te bond distances ranging from 2.95–3.52 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded to four equivalent Ba2+ and one Bi3+ atom to form distorted corner-sharing TeBa4Bi square pyramids. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ga3+, and one Bi3+ atom.
DOI: 10.17188/1759887
title: Materials Data on Eu3GaO6 by Materials Project

description: Eu3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with five EuO7 pentagonal bipyramids, corners with three equivalent GaO4 tetrahedra, edges with five EuO7 pentagonal bipyramids, an edgeedge with one GaO4 tetrahedra, and a faceface with one EuO7 pentagonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.27–2.66 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent EuO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, edges with eight EuO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.34–2.49 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with seven EuO7 pentagonal bipyramids and edges with three EuO7 pentagonal bipyramids. There is two shorter (1.87 Å) and two longer (1.89 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Eu3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OEu3Ga trigonal pyramids. In the second O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with six OEu3Ga tetrahedra, corners with six equivalent OEu3Ga trigonal pyramids, edges with three equivalent OEu4 tetrahedra, and an edgeedge with one OEu3Ga trigonal pyramid. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Eu3+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded to three Eu3+ and one Ga3+ atom to form distorted OEu3Ga tetrahedra that share corners with eight equivalent OEu4 tetrahedra, corners with four equivalent OEu3Ga trigonal pyramids, and edges with two equivalent OEu3Ga trigonal pyramids.
DOI: 10.17188/1759888
title: Materials Data on LaAl3O6 by Materials Project

description: LaAl3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.81 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1759889
title: Materials Data on Mg13(NbH16)2 by Materials Project

description: Mg13(NbH16)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H+0.94- atoms. There are four shorter (2.04 Å) and four longer (2.08 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H+0.94- atoms. There are four shorter (1.97 Å) and four longer (2.11 Å) Mg–H bond lengths. In the third Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H+0.94- atoms. There are a spread of Mg–H bond distances ranging from 1.94–2.10 Å. In the fourth Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.94- atoms. All Mg–H bond lengths are 2.12 Å. There are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.94- atoms. All Nb–H bond lengths are 1.93 Å. In the second Nb2+ site, Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.94- atoms. All Nb–H bond lengths are 1.94 Å. There are four inequivalent H+0.94- sites. In the first H+0.94- site, H+0.94- is bonded to three Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing HMg3Nb tetrahedra. In the second H+0.94- site, H+0.94- is bonded to four Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra. In the third H+0.94- site, H+0.94- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the fourth H+0.94- site, H+0.94- is bonded to three Mg2+ and one Nb2+ atom to form HMg3Nb tetrahedra that share corners with twelve HMg3Nb tetrahedra and edges with four HMg4 tetrahedra.
DOI: 10.17188/1759890
title: Materials Data on CeOF by Materials Project

description: CeOF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CeOF sheet oriented in the (0, 0, 1) direction. Ce3+ is bonded in a 5-coordinate geometry to four equivalent O2- and one F1- atom. All Ce–O bond lengths are 2.33 Å. The Ce–F bond length is 2.38 Å. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. F1- is bonded in a single-bond geometry to one Ce3+ atom.
DOI: 10.17188/1759891
title: Materials Data on Y2GePd by Materials Project

description: Y2PdGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PdGe ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pd and one Ge atom. The Y–Pd bond length is 2.57 Å. The Y–Ge bond length is 2.56 Å. Pd is bonded in a linear geometry to two equivalent Y atoms. Ge is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1759892
title: Materials Data on LiFe(PO3)4 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: 10.17188/1759893
title: Materials Data on AlCuO3 by Materials Project

description: CuAlO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with nine equivalent AlO6 octahedra, edges with three equivalent CuO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.99 Å) and three longer (2.06 Å) Cu–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with nine equivalent CuO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There is three shorter (1.88 Å) and three longer (1.97 Å) Al–O bond length. O2- is bonded to two equivalent Cu3+ and two equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl2Cu2 trigonal pyramids.
DOI: 10.17188/1759894
title: Materials Data on MgSi2SnO6 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: 10.17188/1759896
title: Materials Data on CaMnSi2O7 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: 10.6073/pasta/d398b248fcec794dcf255795156b2ee4
title: Biocomplexity at North Temperate Lakes LTER; Whole Lake Manipulations: Aquatic Macrophytes 2001 - 2010

description: Macrophyte surveys were conducted on Sparkling Lake, Vilas County, Wisconsin in mid-July of the years 2001 to 2004 and 2007 to 2009. Eight sites were chosen that corresponded to trap survey sites for rusty crayfish and represented the range of macrophyte communities in the lake. At each site, we swam a transect perpendicular to shore from 0 to 4 m depths. A tape measure extended from shore to the 4 m depth contour, and buoys were placed at the 1, 2, 3, and 4 m depth contours. Quadrats were placed along each transect at 1 m intervals.We visually estimated the percent cover of each macrophyte species within a 1 meter-squared quadrat. Transect: corresponds to trap survey site number. Quadrat: occur at 1 m intervals starting from shore (0) and going until you reach the 4 m depth contour (highest number). Substrate: substrate within the quadrat categorized as muck, sand, gravel, cobble, logs, leaves, or any combination of these. Abundance: percent cover of each species within the quadrat determined by visual estimation. The percent covers of all species within a quadrat do NOT necessarily add to 100. Depth Interval: depth interval that each quadrat was in. Quadrats between 0 and 1 m deep are in depth interval 1, those between 1 and 2 m deep are in depth interval 2, etc. Number of sites: 8 Sampling Frequency: annually during summer
DOI: 10.17188/1759898
title: Materials Data on CeYNi4 by Materials Project

description: CeYNi4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Ni atoms. All Ce–Y bond lengths are 3.11 Å. All Ce–Ni bond lengths are 2.98 Å. Y is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Ni atoms. All Y–Ni bond lengths are 2.98 Å. Ni is bonded to three equivalent Ce, three equivalent Y, and six equivalent Ni atoms to form a mixture of edge, face, and corner-sharing NiCe3Y3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å.
DOI: 10.17188/1759899
title: Materials Data on Sr2TlGa by Materials Project

description: Sr2TlGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2TlGa ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Tl and one Ga atom. The Sr–Tl bond length is 3.36 Å. The Sr–Ga bond length is 3.08 Å. Tl is bonded in a linear geometry to two equivalent Sr atoms. Ga is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1759900
title: Materials Data on Nd2FeSbO7 by Materials Project

description: Nd2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.27–2.60 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.61 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.05 Å) and four longer (2.09 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with six ONd4 tetrahedra and an edgeedge with one ONd2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing ONd2Fe2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Fe3+, and one Sb5+ atom.
DOI: 10.17188/1759902
title: Materials Data on Ni(NF2)2 by Materials Project

description: NiF4N2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of four ammonia molecules and two NiF4 sheets oriented in the (0, 0, 1) direction. In each NiF4 sheet, Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.83 Å) and four longer (1.90 Å) Ni–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Ni2+ atom.
DOI: 10.17188/1759903
title: Materials Data on Cs2NaCeI6 by Materials Project

description: Cs2NaCeI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent NaI6 octahedra, and faces with four equivalent CeI6 octahedra. All Cs–I bond lengths are 4.45 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent CeI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.16 Å. Ce3+ is bonded to six equivalent I1- atoms to form CeI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–I bond lengths are 3.13 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ce3+ atom.
DOI: 10.17188/1759904
title: Materials Data on MnZnTe2 by Materials Project

description: MnZnTe2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent MnTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. All Mn–Te bond lengths are 2.73 Å. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with six equivalent MnTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. There are one shorter (2.68 Å) and three longer (2.71 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing TeMnZn3 tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing TeMn3Zn tetrahedra.
DOI: 10.17188/1759905
title: Materials Data on Na3Ni2P2(CO7)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: 10.17188/1759906
title: Materials Data on Si18Sn by Materials Project

description: Sn(Si)18 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of six Si ribbons oriented in the (1, 0, 0) direction and one Sn ribbon oriented in the (1, 0, 0) direction. In each Si ribbon, there are three inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded in a square co-planar geometry to four Si atoms. In the Sn ribbon, Sn is bonded in a distorted linear geometry to two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.53 Å.
DOI: 10.17188/1759907
title: Materials Data on SmH12(NO5)3 by Materials Project

description: SmH6(NO4)3(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six water molecules and one SmH6(NO4)3 cluster. In the SmH6(NO4)3 cluster, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.13–2.63 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.35 Å. There are six 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 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Sm3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.