cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751477
title: Materials Data on Na3CoO3 by Materials Project

description: Na3CoO3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. Co3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Co–O bond lengths are 1.79 Å. O2- is bonded to five equivalent Na1+ and one Co3+ atom to form a mixture of distorted corner and edge-sharing ONa5Co octahedra. The corner-sharing octahedral tilt angles are 17°.
DOI: 10.17188/1751478
title: Materials Data on CaLaFeWO6 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: 10.17188/1751479
title: Materials Data on CrSO4 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: 10.17188/1751480
title: Materials Data on RbMg(BrO2)3 by Materials Project

description: RbMgO4Br3O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two RbMgO4Br3 sheets oriented in the (0, 1, 0) direction. In each RbMgO4Br3 sheet, Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.80 Å) and two longer (3.24 Å) Rb–O bond lengths. Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.02 Å) Mg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.88 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.81 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a linear geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1751481
title: Materials Data on Cr2Cu3(OF)12 by Materials Project

description: CrF6CrCu3(O2F)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one chromium hexafluoride molecule and one CrCu3(O2F)6 framework. In the CrCu3(O2F)6 framework, Cr is bonded to six F atoms to form CrF6 octahedra that share corners with six CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Cr–F bond distances ranging from 1.85–1.89 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. Both Cu–F bond lengths are 2.28 Å. In the second Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Cu–O bond lengths are 1.92 Å. Both Cu–F bond lengths are 2.22 Å. In the third Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Cu–O bond lengths are 1.90 Å. Both Cu–F bond lengths are 2.39 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.29 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.29 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. There are three inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Cr and one Cu atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Cr and one Cu atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one Cr and one Cu atom.
DOI: 10.17188/1751482
title: Materials Data on Ca2WN2 by Materials Project

description: Ca2WN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.47–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.71 Å. W2+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.84 Å) and one longer (1.89 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one W2+ atom to form a mixture of corner and edge-sharing NCa5W octahedra. The corner-sharing octahedral tilt angles are 7°. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one W2+ atom.
DOI: 10.17188/1751483
title: Materials Data on Zr4Te3N2 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: 10.17188/1751484
title: Materials Data on Ti6Al16Ru7 by Materials Project

description: Ti6Ru7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ru and eight Al atoms. All Ti–Ru bond lengths are 3.09 Å. There are four shorter (2.78 Å) and four longer (2.95 Å) Ti–Al bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Ti and eight Al atoms. There are four shorter (2.49 Å) and four longer (2.67 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ru–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Ti and three equivalent Ru atoms. In the second Al site, Al is bonded to three equivalent Ti and four Ru atoms to form a mixture of distorted corner, edge, and face-sharing AlTi3Ru4 tetrahedra.
DOI: 10.17188/1751486
title: Materials Data on KBe2BO3F2 by Materials Project

description: KBe2BO3F2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded to six equivalent F1- atoms to form distorted KF6 octahedra that share corners with six equivalent BeO3F tetrahedra and edges with six equivalent KF6 octahedra. All K–F bond lengths are 2.81 Å. Be2+ is bonded to three equivalent O2- and one F1- atom to form BeO3F tetrahedra that share corners with three equivalent KF6 octahedra and corners with three equivalent BeO3F tetrahedra. The corner-sharing octahedral tilt angles are 66°. All Be–O bond lengths are 1.64 Å. The Be–F bond length is 1.55 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Be2+ atom.
DOI: 10.17188/1751487
title: Materials Data on Li4Nb2V3Co3O16 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: 10.17188/1751488
title: Materials Data on Li6V3P8O29 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: 10.17188/1751489
title: Materials Data on ScNiSn by Materials Project

description: ScNiSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to five Ni and six equivalent Sn atoms. There are four shorter (2.84 Å) and one longer (2.85 Å) Sc–Ni bond lengths. There are two shorter (3.00 Å) and four longer (3.09 Å) Sc–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Sn atoms. All Ni–Sn bond lengths are 2.64 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Sn atoms. All Ni–Sn bond lengths are 2.66 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four Ni atoms.
DOI: 10.17188/1751490
title: Materials Data on Li4Ti2Fe3Sb3O16 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: 10.17188/1751491
title: Materials Data on MgO by Materials Project

description: MgO crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing MgO4 tetrahedra. All Mg–O bond lengths are 1.99 Å. O2- is bonded to four equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing OMg4 tetrahedra.
DOI: 10.17188/1751492
title: Materials Data on FeSiO4 by Materials Project

description: FeSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one FeSiO4 sheet oriented in the (-1, 0, 2) direction. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Fe–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom.
DOI: 10.17188/1751493
title: Materials Data on V2O5 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: 10.17188/1751494
title: Materials Data on Dy(PPd)2 by Materials Project

description: Dy(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent P atoms. All Dy–Pd bond lengths are 3.22 Å. All Dy–P bond lengths are 3.10 Å. Pd is bonded to four equivalent Dy, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner, edge, and face-sharing PdDy4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–P bond lengths are 2.47 Å. P is bonded in a 9-coordinate geometry to four equivalent Dy, four equivalent Pd, and one P atom. The P–P bond length is 2.20 Å.
DOI: 10.17188/1751495
title: Materials Data on K6Co2O5 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: 10.17188/1751496
title: Materials Data on Ce2NiRu3 by Materials Project

description: Ce2Ru3Ni crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to nine equivalent Ru and three equivalent Ni atoms. There are three shorter (3.06 Å) and six longer (3.10 Å) Ce–Ru bond lengths. All Ce–Ni bond lengths are 3.13 Å. Ru is bonded to six equivalent Ce, four equivalent Ru, and two equivalent Ni atoms to form distorted RuCe6Ni2Ru4 cuboctahedra that share corners with four equivalent NiCe6Ru6 cuboctahedra, corners with fourteen equivalent RuCe6Ni2Ru4 cuboctahedra, edges with six equivalent RuCe6Ni2Ru4 cuboctahedra, faces with six equivalent NiCe6Ru6 cuboctahedra, and faces with twelve equivalent RuCe6Ni2Ru4 cuboctahedra. All Ru–Ru bond lengths are 2.67 Å. Both Ru–Ni bond lengths are 2.61 Å. Ni is bonded to six equivalent Ce and six equivalent Ru atoms to form NiCe6Ru6 cuboctahedra that share corners with six equivalent NiCe6Ru6 cuboctahedra, corners with twelve equivalent RuCe6Ni2Ru4 cuboctahedra, edges with six equivalent NiCe6Ru6 cuboctahedra, and faces with eighteen equivalent RuCe6Ni2Ru4 cuboctahedra.
DOI: 10.17188/1751497
title: Materials Data on LiVPO5 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: 10.17188/1751498
title: Materials Data on HfMnSi2 by Materials Project

description: HfMnSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.70–2.88 Å. In the second Hf4+ site, Hf4+ is bonded to seven Si4- atoms to form HfSi7 pentagonal bipyramids that share corners with two equivalent MnSi6 octahedra, corners with two equivalent HfSi7 pentagonal bipyramids, edges with three equivalent HfSi7 pentagonal bipyramids, and faces with two equivalent MnSi6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Hf–Si bond distances ranging from 2.70–2.81 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.34–2.48 Å. In the second Mn4+ site, Mn4+ is bonded to six Si4- atoms to form distorted MnSi6 octahedra that share corners with two equivalent HfSi7 pentagonal bipyramids, edges with two equivalent MnSi6 octahedra, and faces with two equivalent HfSi7 pentagonal bipyramids. All Mn–Si bond lengths are 2.45 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Mn4+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Hf4+ and two equivalent Mn4+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Hf4+ and four Mn4+ atoms. In the fourth Si4- site, Si4- is bonded in a 6-coordinate geometry to two equivalent Hf4+ and four Mn4+ atoms. In the fifth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Hf4+, three Mn4+, and one Si4- atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1751499
title: Materials Data on Cs2KSbI6 by Materials Project

description: Cs2KSbI6 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 KI6 octahedra, and faces with four equivalent SbI6 octahedra. All Cs–I bond lengths are 4.54 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent SbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.39 Å. Sb3+ is bonded to six equivalent I1- atoms to form SbI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–I bond lengths are 3.03 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Sb3+ atom.
DOI: 10.17188/1751500
title: Materials Data on BaGe3 by Materials Project

description: BaGe3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.51–3.70 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve Ge atoms. There are four shorter (3.47 Å) and eight longer (3.51 Å) Ba–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ba and five Ge atoms. There are one shorter (2.54 Å) and four longer (2.83 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ba and five Ge atoms. There are one shorter (2.53 Å) and two longer (2.88 Å) Ge–Ge bond lengths.
DOI: 10.17188/1751501
title: Materials Data on CaGe(PO4)2 by Materials Project

description: CaGe(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.92 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.84 Å) and four longer (1.94 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ge4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ge4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom.
DOI: 10.17188/1751502
title: Materials Data on Cr5NiSn12 by Materials Project

description: NiCr5Sn12 is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. Both Cr–Cr bond lengths are 2.76 Å. There are a spread of Cr–Sn bond distances ranging from 2.77–2.88 Å. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. There are a spread of Cr–Sn bond distances ranging from 2.79–2.87 Å. In the third Cr site, Cr is bonded in a distorted q6 geometry to two equivalent Ni and eight Sn atoms. Both Cr–Ni bond lengths are 2.77 Å. There are four shorter (2.75 Å) and four longer (2.86 Å) Cr–Sn bond lengths. Ni is bonded in a distorted q6 geometry to two equivalent Cr and eight Sn atoms. There are four shorter (2.75 Å) and four longer (2.86 Å) Ni–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three Cr and one Ni atom. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Cr atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Cr, two equivalent Ni, and three Sn atoms. There are one shorter (3.04 Å) and two longer (3.14 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Cr and one Sn atom. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Cr atoms.
DOI: 10.17188/1751503
title: Materials Data on NiP2N2(O6F)2 by Materials Project

description: NiP2N2(O6F)2 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiP2N2(O6F)2 clusters. Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.91–2.00 Å. P is bonded in a tetrahedral geometry to three O and one F atom. There are a spread of P–O bond distances ranging from 1.46–1.69 Å. The P–F bond length is 1.57 Å. N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.30 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one P and one N atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.30 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom. F is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1751504
title: Materials Data on SrSm2BeO5 by Materials Project

description: SrBeSm2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.61–1.71 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.93 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.43–2.84 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Be2+, and three Sm3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four Sm3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Be2+, and three Sm3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Be2+, and four Sm3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Be2+, and three Sm3+ atoms.