cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744951
title: Materials Data on LuNi4Au by Materials Project

description: LuNi4Au is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to twelve equivalent Ni and four equivalent Au atoms. All Lu–Ni bond lengths are 2.87 Å. All Lu–Au bond lengths are 3.00 Å. Ni is bonded to three equivalent Lu, six equivalent Ni, and three equivalent Au atoms to form a mixture of face, edge, and corner-sharing NiLu3Ni6Au3 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Ni–Ni bond lengths. All Ni–Au bond lengths are 2.87 Å. Au is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Ni atoms.
DOI: 10.17188/1744952
title: Materials Data on Zr4Sn3 by Materials Project

description: Zr4Sn3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to five equivalent Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.98–3.16 Å. In the second Zr site, Zr is bonded in a distorted trigonal planar geometry to three equivalent Sn atoms. All Zr–Sn bond lengths are 2.99 Å. Sn is bonded in a 6-coordinate geometry to six Zr atoms.
DOI: 10.17188/1744953
title: Materials Data on CdIn3 by Materials Project

description: CdIn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cd is bonded to twelve equivalent In atoms to form CdIn12 cuboctahedra that share corners with six equivalent CdIn12 cuboctahedra, corners with twelve equivalent InCd4In8 cuboctahedra, edges with eighteen equivalent InCd4In8 cuboctahedra, faces with eight equivalent CdIn12 cuboctahedra, and faces with twelve equivalent InCd4In8 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.49 Å) Cd–In bond lengths. In is bonded to four equivalent Cd and eight equivalent In atoms to form distorted InCd4In8 cuboctahedra that share corners with four equivalent CdIn12 cuboctahedra, corners with fourteen equivalent InCd4In8 cuboctahedra, edges with six equivalent CdIn12 cuboctahedra, edges with twelve equivalent InCd4In8 cuboctahedra, faces with four equivalent CdIn12 cuboctahedra, and faces with sixteen equivalent InCd4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.22–3.51 Å.
DOI: 10.17188/1744954
title: Materials Data on SrPbAu2 by Materials Project

description: SrAu2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrAu2Pb ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to two equivalent Au atoms. Both Sr–Au bond lengths are 2.88 Å. Au is bonded in a linear geometry to one Sr and one Pb atom. The Au–Pb bond length is 2.85 Å. Pb is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1744955
title: Materials Data on SiPbN2 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: 10.17188/1744956
title: Materials Data on LaSb3Pd by Materials Project

description: LaPdSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.30–3.39 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.57 Å. Pd2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Pd–Sb bond distances ranging from 2.73–2.83 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four La3+, two equivalent Pd2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.05 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one La3+ and four equivalent Pd2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one La3+, four equivalent Pd2+, and one Sb+1.67- atom. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Pd2+ atoms. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.13–3.35 Å.
DOI: 10.17188/1744958
title: Materials Data on Cs3BAsP by Materials Project

description: Cs3BAsP crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Cs3BAsP sheets oriented in the (0, 1, 0) direction. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As3- atom. The Cs–As bond length is 3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As3- and one P3- atom. The Cs–As bond length is 3.91 Å. The Cs–P bond length is 3.59 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to two equivalent As3- and two equivalent P3- atoms. There are one shorter (3.80 Å) and one longer (3.81 Å) Cs–As bond lengths. There are one shorter (3.82 Å) and one longer (3.91 Å) Cs–P bond lengths. B3+ is bonded in a linear geometry to one As3- and one P3- atom. The B–As bond length is 1.90 Å. The B–P bond length is 1.77 Å. As3- is bonded in a 1-coordinate geometry to four Cs1+ and one B3+ atom. P3- is bonded in a 1-coordinate geometry to three Cs1+ and one B3+ atom.
DOI: 10.17188/1744959
title: Materials Data on TiH30C10S5(ClO3)2 by Materials Project

description: TiS5O6(CH3)10Cl2 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, twenty methane molecules, and two TiS5O6 clusters. In each TiS5O6 cluster, Ti4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.67–2.29 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom.
DOI: 10.17188/1744960
title: Materials Data on Ba2NF by Materials Project

description: Ba2NF is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent N3- and four equivalent F1- atoms to form a mixture of edge and corner-sharing BaN2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ba–N bond lengths are 2.80 Å. All Ba–F bond lengths are 2.90 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent N3- and two equivalent F1- atoms to form BaN4F2 octahedra that share corners with six equivalent BaN4F2 octahedra and edges with twelve BaN2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.90 Å. Both Ba–F bond lengths are 2.80 Å. N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent NBa6 octahedra, edges with four equivalent NBa6 octahedra, and edges with eight equivalent FBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to six Ba2+ atoms to form FBa6 octahedra that share corners with six equivalent FBa6 octahedra, edges with four equivalent FBa6 octahedra, and edges with eight equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1744961
title: Materials Data on Mn10CoN8 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: 10.17188/1744962
title: Materials Data on ZnCo2Sn by Materials Project

description: Co2ZnSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Co2ZnSn ribbons oriented in the (1, 0, 0) direction. Co is bonded in a linear geometry to one Zn and one Sn atom. The Co–Zn bond length is 2.44 Å. The Co–Sn bond length is 2.42 Å. Zn is bonded in a linear geometry to two equivalent Co atoms. Sn is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1744965
title: Materials Data on V3CoO8 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: 10.17188/1744966
title: Materials Data on Li3Cr(Si2O5)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1744967
title: Materials Data on GaHgCl4 by Materials Project

description: HgGaCl4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one HgGaCl4 sheet oriented in the (0, 0, 1) direction. Hg1+ is bonded in a 1-coordinate geometry to one Hg1+ and five Cl1- atoms. The Hg–Hg bond length is 2.62 Å. There are a spread of Hg–Cl bond distances ranging from 2.52–3.55 Å. Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.32 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Hg1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Hg1+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one Ga3+ atom.
DOI: 10.17188/1744968
title: Materials Data on NaNiO2 by Materials Project

description: NaNiO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.51 Å. Ni3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.87 Å. O2- is bonded to four equivalent Na1+ and two equivalent Ni3+ atoms to form a mixture of edge, corner, and face-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1744969
title: Materials Data on Mg3Si2 by Materials Project

description: Mg3Si2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.91 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.92 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.79 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.
DOI: 10.17188/1744970
title: Materials Data on Li3Cr4(PO4)6 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: 10.17188/1744971
title: Materials Data on CoBr2N6O by Materials Project

description: CoN5NO(Br)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules, four nitroxyl molecules, and four CoN5 clusters. In each CoN5 cluster, Co2+ is bonded in a distorted single-bond geometry to five N+1.67- atoms. There is one shorter (1.50 Å) and four longer (1.96 Å) Co–N bond length. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted T-shaped geometry to one Co2+ and two equivalent N+1.67- atoms. Both N–N bond lengths are 1.42 Å. In the second N+1.67- site, N+1.67- is bonded in a distorted T-shaped geometry to one Co2+ and two equivalent N+1.67- atoms. In the third N+1.67- site, N+1.67- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1744972
title: Materials Data on EuPbO3 by Materials Project

description: EuPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent PbO6 octahedra. All Eu–O bond lengths are 3.03 Å. Pb4+ is bonded to six equivalent O2- atoms to form PbO6 octahedra that share corners with six equivalent PbO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–O bond lengths are 2.14 Å. O2- is bonded to four equivalent Eu2+ and two equivalent Pb4+ atoms to form a mixture of distorted edge, face, and corner-sharing OEu4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1744973
title: Materials Data on Tl5BrCl4 by Materials Project

description: Tl5BrCl4 is Heusler-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.40 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both Tl–Br bond lengths are 3.45 Å. There are two shorter (3.37 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to four equivalent Br1- and four equivalent Cl1- atoms. All Tl–Br bond lengths are 3.41 Å. All Tl–Cl bond lengths are 3.42 Å. Br1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms.
DOI: 10.17188/1744974
title: Materials Data on Ba2YNi3O7 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: 10.17188/1744975
title: Materials Data on Al3H36C12N3F4 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: 10.17188/1744976
title: Materials Data on KFe3(SO7)2 by Materials Project

description: KFe3(SO7)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are a spread of K–O bond distances ranging from 2.89–3.18 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two SO4 tetrahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Fe–O bond distances ranging from 1.84–2.11 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.45 Å) and three longer (1.51 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Fe atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent Fe atoms.
DOI: 10.17188/1744977
title: Materials Data on Cu4(PO4)3 by Materials Project

description: Cu4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.96 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cu+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Cu+2.25+ and one P5+ atom.
DOI: 10.17188/1744978
title: Materials Data on YMgAu by Materials Project

description: MgYAu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Au atoms. There are two shorter (2.78 Å) and two longer (2.95 Å) Mg–Au bond lengths. Y is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.07 Å) and one longer (3.18 Å) Y–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Y atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Y atoms.
DOI: 10.17188/1744979
title: Materials Data on BC by Materials Project

description: BC1 is Boron Nitride-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one BC1 sheet oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three equivalent C3- atoms. All B–C bond lengths are 1.55 Å. C3- is bonded in a trigonal planar geometry to three equivalent B3+ atoms.
DOI: 10.17188/1744980
title: Materials Data on YbN3O14 by Materials Project

description: YbN3O14 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two YbN3O14 ribbons oriented in the (1, 0, 0) direction. Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.43–2.83 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) O–O bond length. In the third O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Yb and one N atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom.