cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709544
title: Materials Data on Sm2Ge5Rh3 by Materials Project

description: Sm2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.03–3.32 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.52–2.73 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.42–2.53 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm, three Rh, and two Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to three Rh and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Rh atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sm, three Rh, and two equivalent Ge atoms.
DOI: 10.17188/1709546
title: Materials Data on Sr2Ce2Ti5O15 by Materials Project

description: Sr2Ce2Ti5O15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent CeO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent CeO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine equivalent CeO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are three shorter (2.70 Å) and nine longer (2.77 Å) Ce–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent CeO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There is three shorter (1.91 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is three shorter (1.92 Å) and three longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one Ce3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, two equivalent Ce3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ce3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1709548
title: Materials Data on ErScSi by Materials Project

description: ErScSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to two Sc and five Si atoms. There are one shorter (3.04 Å) and one longer (3.16 Å) Er–Sc bond lengths. There are a spread of Er–Si bond distances ranging from 2.81–3.26 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to two Sc and five Si atoms. There are one shorter (3.05 Å) and one longer (3.16 Å) Er–Sc bond lengths. There are a spread of Er–Si bond distances ranging from 2.81–3.26 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to six Sc and five Si atoms. There are a spread of Er–Sc bond distances ranging from 2.92–3.28 Å. There are a spread of Er–Si bond distances ranging from 2.82–3.20 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. Both Er–Sc bond lengths are 3.21 Å. There are a spread of Er–Si bond distances ranging from 2.79–3.28 Å. In the fifth Er site, Er is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. Both Er–Sc bond lengths are 3.21 Å. There are a spread of Er–Si bond distances ranging from 2.79–3.28 Å. In the sixth Er site, Er is bonded to seven Si atoms to form distorted corner-sharing ErSi7 pentagonal bipyramids. There are a spread of Er–Si bond distances ranging from 2.96–3.30 Å. There are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Er, two Sc, and four Si atoms. There are one shorter (3.23 Å) and one longer (3.35 Å) Sc–Sc bond lengths. There are a spread of Sc–Si bond distances ranging from 2.85–3.24 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to one Er, two Sc, and four Si atoms. There are one shorter (3.24 Å) and one longer (3.35 Å) Sc–Sc bond lengths. There are a spread of Sc–Si bond distances ranging from 2.85–3.24 Å. In the third Sc site, Sc is bonded in a 11-coordinate geometry to five Er, four Sc, and two equivalent Si atoms. Both Sc–Si bond lengths are 3.27 Å. In the fourth Sc site, Sc is bonded in a 11-coordinate geometry to five Er, four Sc, and two equivalent Si atoms. Both Sc–Si bond lengths are 3.26 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Er, two Sc, and one Si atom. The Si–Si bond length is 2.41 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Er and four Sc atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Er and four Sc atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Er and four Sc atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Er and four Sc atoms.
DOI: 10.17188/1709549
title: Materials Data on BaLa2Ti3O10 by Materials Project

description: BaLa2Ti3O10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.77 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–3.00 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–2.93 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ti–O bond distances ranging from 1.92–1.96 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.28 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ti4+ atoms.
DOI: 10.17188/1709550
title: Materials Data on EuGa3Pd by Materials Project

description: EuPdGa3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 6-coordinate geometry to five equivalent Pd and twelve Ga atoms. There are a spread of Eu–Pd bond distances ranging from 3.29–3.67 Å. There are a spread of Eu–Ga bond distances ranging from 3.15–3.45 Å. Pd is bonded in a 5-coordinate geometry to five equivalent Eu and five Ga atoms. There are one shorter (2.50 Å) and four longer (2.57 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Eu, one Pd, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.66 Å. In the second Ga site, Ga is bonded in a distorted L-shaped geometry to four equivalent Eu, two equivalent Pd, and two equivalent Ga atoms.
DOI: 10.17188/1709551
title: Materials Data on Mg2SnSe4 by Materials Project

description: Mg2SnSe4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share corners with four equivalent MgSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, edges with four MgSe6 octahedra, and edges with two equivalent SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mg–Se bond distances ranging from 2.71–2.81 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share corners with eight MgSe6 octahedra, corners with four equivalent SnSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Mg–Se bond distances ranging from 2.72–2.86 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with six MgSe6 octahedra and edges with three MgSe6 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are one shorter (2.54 Å) and three longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Mg2+ and one Sn4+ atom to form corner-sharing SeMg3Sn tetrahedra. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Sn4+ atom.
DOI: 10.17188/1709552
title: Materials Data on P3N4Cl5 by Materials Project

description: P3N4Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P3N4Cl5 clusters. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+2.50- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.02 Å. In the second P5+ site, P5+ is bonded to two N+2.50- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to three N+2.50- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.69 Å. The P–Cl bond length is 2.02 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N+2.50- site, N+2.50- is bonded in a single-bond geometry to one P5+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1709553
title: Materials Data on Sm2CdGe2 by Materials Project

description: Sm2CdGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to four equivalent Cd and six equivalent Ge atoms. All Sm–Cd bond lengths are 3.49 Å. There are two shorter (3.02 Å) and four longer (3.13 Å) Sm–Ge bond lengths. Cd is bonded to eight equivalent Sm and four equivalent Ge atoms to form a mixture of face and corner-sharing CdSm8Ge4 cuboctahedra. All Cd–Ge bond lengths are 2.96 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Sm, two equivalent Cd, and one Ge atom. The Ge–Ge bond length is 2.55 Å.
DOI: 10.17188/1709554
title: Materials Data on NiP by Materials Project

description: NiP crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five P2- atoms to form distorted NiP5 square pyramids that share corners with four equivalent NiP6 octahedra, corners with two equivalent NiP5 square pyramids, edges with two equivalent NiP6 octahedra, and edges with three equivalent NiP5 square pyramids. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ni–P bond distances ranging from 2.25–2.37 Å. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to six P2- atoms. There are a spread of Ni–P bond distances ranging from 2.26–2.85 Å. In the third Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five P2- atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.32 Å. In the fourth Ni2+ site, Ni2+ is bonded to six P2- atoms to form distorted NiP6 octahedra that share corners with eight equivalent NiP5 square pyramids, edges with four equivalent NiP5 square pyramids, and faces with two equivalent NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.37 Å. There are four inequivalent P2- sites. In the first P2- site, P2- is bonded in a 5-coordinate geometry to five Ni2+ atoms. In the second P2- site, P2- is bonded in a 5-coordinate geometry to five Ni2+ atoms. In the third P2- site, P2- is bonded in a 6-coordinate geometry to six Ni2+ atoms. In the fourth P2- site, P2- is bonded in a 5-coordinate geometry to six Ni2+ atoms.
DOI: 10.17188/1709556
title: Materials Data on K2WO4 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: 10.17188/1709557
title: Materials Data on UNiSb2 by Materials Project

description: UNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.14 Å) and four longer (3.27 Å) U–Sb bond lengths. Ni2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.61 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.07 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1709558
title: Materials Data on KO2 by Materials Project

description: KO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two KO2 ribbons oriented in the (0, 0, 1) direction. K is bonded in a square co-planar geometry to four equivalent O atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) K–O bond lengths. O is bonded in a 3-coordinate geometry to two equivalent K and one O atom. The O–O bond length is 1.36 Å.
DOI: 10.17188/1709559
title: Materials Data on Sr2Ni(SeO3)3 by Materials Project

description: Sr2Ni(SeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.02 Å. Ni4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.05–2.25 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.73 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ni4+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one Se+3.33+ atom to form distorted edge-sharing OSr3Se tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ni4+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ni4+, and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ni4+, and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ni4+, and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ni4+, and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Se+3.33+ atom.
DOI: 10.17188/1709560
title: Materials Data on LaGePd by Materials Project

description: LaPdGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Ge atoms. There are a spread of La–Pd bond distances ranging from 3.05–3.37 Å. There are a spread of La–Ge bond distances ranging from 3.14–3.40 Å. Pd is bonded in a 10-coordinate geometry to six equivalent La, one Pd, and three equivalent Ge atoms. The Pd–Pd bond length is 2.93 Å. There are two shorter (2.58 Å) and one longer (3.17 Å) Pd–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent La, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.54 Å.
DOI: 10.17188/1709561
title: Materials Data on Ce2ZnIn by Materials Project

description: Ce2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Ce–Zn bond lengths are 3.23 Å. All Ce–In bond lengths are 3.23 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1709562
title: Materials Data on La3IrO7 by Materials Project

description: La3IrO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.80 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent IrO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent IrO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of La–O bond distances ranging from 2.34–2.60 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent IrO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ir5+ atom. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ir5+ atoms.
DOI: 10.17188/1709563
title: Materials Data on CeH12N5F4 by Materials Project

description: (CeH12(NF)4)2N2 is Ammonia-derived structured and crystallizes in the tetragonal P4/ncc space group. The structure is zero-dimensional and consists of four ammonia molecules and four CeH12(NF)4 clusters. In each CeH12(NF)4 cluster, Ce3+ is bonded in a 4-coordinate geometry to four equivalent N+2.20- and four equivalent F1- atoms. All Ce–N bond lengths are 2.65 Å. All Ce–F bond lengths are 2.18 Å. N+2.20- is bonded in a trigonal non-coplanar geometry to one Ce3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. F1- is bonded in a single-bond geometry to one Ce3+ atom.