cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752811
title: Materials Data on SrSmScO4 by Materials Project

description: SrSmScO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.94 Å. Sm3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.99 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Sc–O bond distances ranging from 2.03–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and one Sc3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and one Sc3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Sc3+ atoms.
DOI: 10.17188/1752812
title: Materials Data on Na5LiMn2P2(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: 10.17188/1752814
title: Materials Data on VOF2 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: 10.17188/1752815
title: Materials Data on Cs4InSbCl12 by Materials Project

description: Cs4InSbCl12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with two equivalent InCl6 octahedra, and faces with two equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.58–4.06 Å. In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All In–Cl bond lengths are 2.56 Å. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.41 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4In square pyramids.
DOI: 10.17188/1752816
title: Materials Data on Li12V3CrP4(CO7)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: 10.17188/1752817
title: Materials Data on La2AuO4 by Materials Project

description: La2AuO4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.84 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.83 Å) La–O bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.12 Å. In the second Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with twelve equivalent OLa4Au2 octahedra, corners with four equivalent OLa4 tetrahedra, edges with two equivalent OLa4Au2 octahedra, and edges with four equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–71°. In the second O2- site, O2- is bonded to four La3+ and two Au2+ atoms to form distorted OLa4Au2 octahedra that share corners with two equivalent OLa4Au2 octahedra, corners with twelve equivalent OLa4 tetrahedra, edges with two equivalent OLa4Au2 octahedra, edges with two equivalent OLa4 tetrahedra, and faces with four equivalent OLa4Au2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1752818
title: Materials Data on KLaMoO5 by Materials Project

description: KLaMoO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to twelve O2- atoms. There are four shorter (2.95 Å) and eight longer (3.39 Å) K–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.52 Å. Mo6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (1.91 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+, two equivalent La3+, and one Mo6+ atom.
DOI: 10.17188/1752819
title: Materials Data on KTbCr2O8 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: 10.17188/1752820
title: Materials Data on CsTb(MoO4)2 by Materials Project

description: CsTb(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.21 Å) and four longer (3.45 Å) Cs–O bond lengths. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.55 Å) Tb–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Tb3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1752821
title: Materials Data on HfTi(PbO3)2 by Materials Project

description: HfTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form distorted HfO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Hf–O bond distances ranging from 1.95–2.38 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Hf4+, one Ti4+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1752822
title: Materials Data on Sc4Ge6Os7 by Materials Project

description: Sc4Os7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sc is bonded to six equivalent Os and six equivalent Ge atoms to form ScGe6Os6 cuboctahedra that share corners with twelve equivalent ScGe6Os6 cuboctahedra, faces with six equivalent ScGe6Os6 cuboctahedra, and faces with two equivalent OsGe6 octahedra. All Sc–Os bond lengths are 2.89 Å. All Sc–Ge bond lengths are 2.93 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to six equivalent Ge atoms to form OsGe6 octahedra that share faces with eight equivalent ScGe6Os6 cuboctahedra. All Os–Ge bond lengths are 2.50 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Sc and four equivalent Ge atoms. All Os–Ge bond lengths are 2.59 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sc and five Os atoms.
DOI: 10.17188/1752823
title: Materials Data on NdMgIn by Materials Project

description: MgNdIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four In atoms. There are two shorter (3.00 Å) and two longer (3.03 Å) Mg–In bond lengths. Nd is bonded in a 5-coordinate geometry to five In atoms. All Nd–In bond lengths are 3.31 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Nd atoms. In the second In site, In is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Nd atoms.
DOI: 10.17188/1752824
title: Materials Data on Li3Mn2(PO4)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: 10.17188/1752827
title: Materials Data on Na3Te(PO7)2 by Materials Project

description: Na3Te(PO7)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.40–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is one shorter (1.51 Å) and three longer (1.55 Å) P–O bond length. Te is bonded to six O atoms to form distorted TeO6 octahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Na and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom.
DOI: 10.17188/1752828
title: Materials Data on U(MoO6)2 by Materials Project

description: (UMo2O9)2(O2)3 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of four trioxidane molecules and two UMo2O9 sheets oriented in the (0, 0, 1) direction. In each UMo2O9 sheet, U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.79–2.48 Å. Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.15 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one U and two equivalent Mo atoms. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one Mo atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one U and two equivalent Mo atoms.
DOI: 10.17188/1752829
title: Materials Data on Al2CrFeCo4 by Materials Project

description: CrFeCo4Al2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight Co atoms. All Cr–Co bond lengths are 2.47 Å. Fe is bonded in a distorted body-centered cubic geometry to eight Co and six equivalent Al atoms. There are two shorter (2.46 Å) and six longer (2.47 Å) Fe–Co bond lengths. All Fe–Al bond lengths are 2.85 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Fe, and four equivalent Al atoms. All Co–Al bond lengths are 2.46 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to one Cr, three equivalent Fe, and four equivalent Al atoms. All Co–Al bond lengths are 2.47 Å. In the third Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Fe, and four equivalent Al atoms. All Co–Cr bond lengths are 2.47 Å. The Co–Fe bond length is 2.46 Å. All Co–Al bond lengths are 2.46 Å. Al is bonded in a body-centered cubic geometry to three equivalent Fe and eight Co atoms.
DOI: 10.17188/1752830
title: Materials Data on Si3N4 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: 10.17188/1752831
title: Materials Data on TiAlAu2 by Materials Project

description: TiAlAu2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ti–Au bond lengths are 2.86 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Au–Al bond lengths are 2.76 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1752832
title: Materials Data on Cs2HoCl5 by Materials Project

description: Cs2HoCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.64–3.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–3.83 Å. Ho3+ is bonded to six Cl1- atoms to form corner-sharing HoCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ho–Cl bond distances ranging from 2.57–2.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ho3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Ho3+ atoms.
DOI: 10.17188/1752834
title: Materials Data on Fe2B7 by Materials Project

description: Fe2B7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve B atoms to form a mixture of distorted edge and face-sharing FeB12 cuboctahedra. There are a spread of Fe–B bond distances ranging from 2.00–2.28 Å. In the second Fe site, Fe is bonded to twelve B atoms to form a mixture of distorted edge and face-sharing FeB12 cuboctahedra. There are a spread of Fe–B bond distances ranging from 1.97–2.28 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent Fe and ten B atoms. Both Fe–Fe bond lengths are 2.60 Å. There are a spread of Fe–B bond distances ranging from 2.06–2.28 Å. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Fe and twelve B atoms. There are a spread of Fe–B bond distances ranging from 1.95–2.68 Å. There are fourteen inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Fe and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.89 Å. In the second B site, B is bonded in a 8-coordinate geometry to three Fe and five B atoms. There are a spread of B–B bond distances ranging from 1.71–2.03 Å. In the third B site, B is bonded in a 7-coordinate geometry to three Fe and four B atoms. There is one shorter (1.63 Å) and one longer (1.84 Å) B–B bond length. In the fourth B site, B is bonded in a 7-coordinate geometry to three Fe and four B atoms. There is two shorter (1.82 Å) and one longer (1.86 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to three Fe and five B atoms. There is one shorter (1.80 Å) and two longer (1.84 Å) B–B bond length. In the sixth B site, B is bonded in a 8-coordinate geometry to four Fe and four B atoms. There are a spread of B–B bond distances ranging from 1.68–1.96 Å. In the seventh B site, B is bonded in a 8-coordinate geometry to four Fe and four B atoms. Both B–B bond lengths are 1.78 Å. In the eighth B site, B is bonded in a distorted q6 geometry to five Fe and four B atoms. There is one shorter (1.72 Å) and one longer (1.88 Å) B–B bond length. In the ninth B site, B is bonded in a 8-coordinate geometry to two Fe and six B atoms. There is one shorter (1.86 Å) and two longer (1.87 Å) B–B bond length. In the tenth B site, B is bonded in a 8-coordinate geometry to four equivalent Fe and four B atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the eleventh B site, B is bonded in a 7-coordinate geometry to two equivalent Fe and five B atoms. The B–B bond length is 1.74 Å. In the twelfth B site, B is bonded in a 7-coordinate geometry to three Fe and four B atoms. In the thirteenth B site, B is bonded in a 9-coordinate geometry to five Fe and four B atoms. In the fourteenth B site, B is bonded in a 8-coordinate geometry to three Fe and five B atoms.
DOI: 10.17188/1752835
title: Materials Data on LiV2(CO3)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: 10.17188/1752836
title: Materials Data on RbCoCl3O2 by Materials Project

description: RbCoO2Cl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb is bonded in a distorted q6 geometry to two equivalent O and eight Cl atoms. Both Rb–O bond lengths are 3.23 Å. There are a spread of Rb–Cl bond distances ranging from 3.36–3.72 Å. Co is bonded to two equivalent O and four Cl atoms to form distorted corner-sharing CoCl4O2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Co–O bond lengths are 1.67 Å. There are two shorter (2.31 Å) and two longer (2.43 Å) Co–Cl bond lengths. O is bonded in a single-bond geometry to one Rb and one Co atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Co atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to three equivalent Rb and one Co atom.
DOI: 10.17188/1752837
title: Materials Data on SmAu by Materials Project

description: AuSm is alpha-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Sm–Au bond distances ranging from 3.05–3.18 Å. Au is bonded in a 7-coordinate geometry to seven equivalent Sm atoms.
DOI: 10.17188/1752838
title: Materials Data on YGaPt2 by Materials Project

description: YPt2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YPt2Ga ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Pt atoms. Both Y–Pt bond lengths are 2.52 Å. Pt is bonded in a linear geometry to one Y and one Ga atom. The Pt–Ga bond length is 2.54 Å. Ga is bonded in a linear geometry to two equivalent Pt atoms.
DOI: 10.17188/1752839
title: Materials Data on Sr2NiO3F by Materials Project

description: Sr2NiO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent F1- atoms. There are one shorter (2.52 Å) and four longer (2.60 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are four shorter (2.67 Å) and four longer (2.75 Å) Sr–O bond lengths. The Sr–F bond length is 2.48 Å. Ni3+ is bonded to five O2- and one F1- atom to form distorted corner-sharing NiO5F octahedra. The corner-sharing octahedral tilt angles are 17°. There is four shorter (1.94 Å) and one longer (2.02 Å) Ni–O bond length. The Ni–F bond length is 2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to five Sr2+ and one Ni3+ atom to form a mixture of distorted edge and corner-sharing OSr5Ni octahedra. The corner-sharing octahedral tilt angles are 19°. F1- is bonded in a 6-coordinate geometry to five Sr2+ and one Ni3+ atom.