cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749521
title: Materials Data on K10Hf3Mo12PbO48 by Materials Project

description: K10Hf3Mo12PbO48 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.18 Å. In the second K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.81 Å) and three longer (2.95 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.42 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.08 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.11 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. Pb2+ is bonded to six equivalent O2- atoms to form PbO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Pb–O bond lengths are 2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Hf4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Hf4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Hf4+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mo6+, and one Pb2+ atom.
DOI: 10.17188/1749522
title: Materials Data on LiCaPb2 by Materials Project

description: LiCaPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCaPb2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Pb atoms. Both Li–Pb bond lengths are 2.79 Å. Ca is bonded in a linear geometry to two equivalent Pb atoms. Both Ca–Pb bond lengths are 3.04 Å. Pb is bonded in a linear geometry to one Li and one Ca atom.
DOI: 10.17188/1749523
title: Materials Data on CeAg2 by Materials Project

description: Ag2Ce crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Ce and twelve equivalent Ag atoms. Both Ce–Ce bond lengths are 3.28 Å. There are a spread of Ce–Ag bond distances ranging from 3.22–3.37 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.86–3.01 Å.
DOI: 10.17188/1749524
title: Materials Data on PO2 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: 10.17188/1749525
title: Materials Data on Li2Al2FeO6 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: 10.17188/1749526
title: Materials Data on HfCrCuSe4 by Materials Project

description: HfCrCuSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent HfSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are four shorter (2.67 Å) and two longer (2.68 Å) Hf–Se bond lengths. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four equivalent HfSe6 octahedra. There are two shorter (2.58 Å) and four longer (2.59 Å) Cr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent HfSe6 octahedra and corners with six equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. All Cu–Se bond lengths are 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Hf4+, one Cr3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Hf4+, two equivalent Cr3+, and one Cu1+ atom.
DOI: 10.17188/1749527
title: Materials Data on AgPb2Cl3OF by Materials Project

description: AgPb2OCl3F crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ag2+ is bonded to six Cl1- atoms to form corner-sharing AgCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ag–Cl bond distances ranging from 2.71–2.77 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to one O2-, one Cl1-, and two equivalent F1- atoms. The Pb–O bond length is 2.34 Å. The Pb–Cl bond length is 3.19 Å. Both Pb–F bond lengths are 2.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two equivalent O2-, one Cl1-, and one F1- atom. Both Pb–O bond lengths are 2.31 Å. The Pb–Cl bond length is 3.16 Å. The Pb–F bond length is 2.59 Å. O2- is bonded in a 4-coordinate geometry to three Pb2+ and one F1- atom. The O–F bond length is 2.81 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ag2+ and two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ag2+ and two equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ag2+ atoms. F1- is bonded in a 4-coordinate geometry to three Pb2+ and one O2- atom.
DOI: 10.17188/1749528
title: Materials Data on LaMn7O12 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: 10.17188/1749529
title: Materials Data on ThV2PbO8 by Materials Project

description: ThV2PbO8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.47 Å) Th–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Pb–O bond lengths are 2.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one V5+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one V5+, and one Pb2+ atom.
DOI: 10.17188/1749530
title: Materials Data on Li3V(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: 10.17188/1749531
title: Materials Data on ThZr2U2O10 by Materials Project

description: U2ThZr2O10 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.35 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.43 Å. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.51 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.29 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.30 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U4+ and one Th4+ atom to form OThU3 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OTh3U tetrahedra. In the second O2- site, O2- is bonded to one U4+ and three equivalent Zr4+ atoms to form OZr3U tetrahedra that share corners with sixteen OZr3U tetrahedra and edges with six OZr4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OZrU3 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Th4+ and one Zr4+ atom to form OTh3Zr tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OTh3U tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr3U tetrahedra and edges with six OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to one U4+ and three equivalent Th4+ atoms to form OTh3U tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OTh3Zr tetrahedra. In the seventh O2- site, O2- is bonded to three equivalent U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZr3U tetrahedra. In the eighth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OU4 tetrahedra. In the ninth O2- site, O2- is bonded to one Th4+ and three equivalent Zr4+ atoms to form OThZr3 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OTh3Zr tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.
DOI: 10.17188/1749532
title: Materials Data on Y2WO6 by Materials Project

description: Y2WO6 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.38 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.25 Å) and four longer (2.38 Å) Y–O bond lengths. W6+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There is two shorter (1.88 Å) and four longer (2.03 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one W6+ atom to form a mixture of corner and edge-sharing OY3W tetrahedra. In the second O2- site, O2- is bonded in a water-like geometry to one Y3+ and one W6+ atom.
DOI: 10.17188/1749533
title: Materials Data on TbAg(WO4)2 by Materials Project

description: AgTb(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.57 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.21 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+, one W6+, and one Ag1+ atom.
DOI: 10.17188/1749534
title: Materials Data on U2Si5Rh3 by Materials Project

description: U2Rh3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are four inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.97–3.21 Å. In the second U5+ site, U5+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.97–3.21 Å. In the third U5+ site, U5+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.97–3.21 Å. In the fourth U5+ site, U5+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.97–3.21 Å. There are three inequivalent Rh+3.33+ sites. In the first Rh+3.33+ site, Rh+3.33+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.44 Å) and two longer (2.55 Å) Rh–Si bond lengths. In the second Rh+3.33+ site, Rh+3.33+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.35–2.43 Å. In the third Rh+3.33+ site, Rh+3.33+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.35–2.43 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four U5+ and four Rh+3.33+ atoms. In the second Si4- site, Si4- is bonded in a 3-coordinate geometry to four U5+, three Rh+3.33+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.50 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four U5+, three Rh+3.33+, and two Si4- atoms. The Si–Si bond length is 2.50 Å. In the fourth Si4- site, Si4- is bonded in a 3-coordinate geometry to four U5+, three Rh+3.33+, and two equivalent Si4- atoms.
DOI: 10.17188/1749535
title: Materials Data on FeH8N2F5 by Materials Project

description: (NH4)2FeF5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and two FeNH7F5 ribbons oriented in the (0, 1, 0) direction. In each FeNH7F5 ribbon, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–F bond distances ranging from 1.87–2.07 Å. N3- is bonded in a distorted trigonal bipyramidal geometry to five H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.48 Å. There are five 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 distorted single-bond geometry to one H1+ and one F1- atom. The H–H bond length is 1.04 Å. The H–F bond length is 1.13 Å. 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 bent 120 degrees geometry to one N3- and one H1+ atom. In the fifth 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 bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom.
DOI: 10.17188/1749536
title: Materials Data on Mo(PO4)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: 10.17188/1749538
title: Materials Data on InSnBr3 by Materials Project

description: InSnBr3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 8-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.42–3.50 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.01–3.52 Å. In the third In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.09–3.43 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.92–3.29 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.98–3.25 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.77–3.17 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sn–Br bond distances ranging from 3.19–3.25 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (2.81 Å) and two longer (3.20 Å) Sn–Br bond lengths. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded to two equivalent In1+ and two Sn2+ atoms to form distorted edge-sharing BrIn2Sn2 tetrahedra. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the fourth Br1- site, Br1- is bonded in a T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the fifth Br1- site, Br1- is bonded in a T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one In1+ and three Sn2+ atoms. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ and two Sn2+ atoms.
DOI: 10.17188/1749539
title: Materials Data on VCrO3 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: 10.17188/1749540
title: Materials Data on U(MoO4)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: 10.17188/1749541
title: Materials Data on Ca2AgPd by Materials Project

description: Ca2PdAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2PdAg ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Pd and one Ag atom. The Ca–Pd bond length is 2.57 Å. The Ca–Ag bond length is 2.99 Å. Pd is bonded in a linear geometry to two equivalent Ca atoms. Ag is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1749542
title: Materials Data on PrHoIn2 by Materials Project

description: HoPrIn2 is Heusler 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 In atoms. All Ho–In bond lengths are 3.32 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pr–In bond lengths are 3.32 Å. In is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Pr atoms.
DOI: 10.17188/1749543
title: Materials Data on Sr(NO5)2 by Materials Project

description: Sr(NO3)2(O2)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen peroxide molecules and two Sr(NO3)2 ribbons oriented in the (1, 0, 1) direction. In each Sr(NO3)2 ribbon, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.73 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.32 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Sr and one N atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom.