cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748358
title: Materials Data on NdNb4O12 by Materials Project

description: NdNb4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.49–3.10 Å. Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Nd and two equivalent Nb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Nd and two equivalent Nb atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Nd and two equivalent Nb atoms. In the fifth O site, O is bonded in a linear geometry to one Nd and two equivalent Nb atoms.
DOI: 10.17188/1748359
title: Materials Data on GaPd by Materials Project

description: PdGa is alpha-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a 12-coordinate geometry to six equivalent Ga atoms. All Pd–Ga bond lengths are 2.66 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Pd atoms.
DOI: 10.17188/1748360
title: Materials Data on TbPa by Materials Project

description: PaTb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pa is bonded to six equivalent Pa and six equivalent Tb atoms to form PaTb6Pa6 cuboctahedra that share corners with eighteen equivalent PaTb6Pa6 cuboctahedra, edges with six equivalent PaTb6Pa6 cuboctahedra, edges with twelve equivalent TbTb6Pa6 cuboctahedra, faces with eight equivalent PaTb6Pa6 cuboctahedra, and faces with twelve equivalent TbTb6Pa6 cuboctahedra. All Pa–Pa bond lengths are 3.30 Å. All Pa–Tb bond lengths are 3.48 Å. Tb is bonded to six equivalent Pa and six equivalent Tb atoms to form TbTb6Pa6 cuboctahedra that share corners with eighteen equivalent TbTb6Pa6 cuboctahedra, edges with six equivalent TbTb6Pa6 cuboctahedra, edges with twelve equivalent PaTb6Pa6 cuboctahedra, faces with eight equivalent TbTb6Pa6 cuboctahedra, and faces with twelve equivalent PaTb6Pa6 cuboctahedra. All Tb–Tb bond lengths are 3.30 Å.
DOI: 10.17188/1748362
title: Materials Data on Ti5Fe7O18 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: 10.17188/1748363
title: Materials Data on CaLaGaO4 by Materials Project

description: LaCaGaO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.75 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.75 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ga–O bond distances ranging from 1.93–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, two equivalent La3+, and two equivalent Ga3+ atoms to form distorted OCa2La2Ga2 octahedra that share corners with fourteen OCaLa4Ga octahedra, edges with two equivalent OCa2La2Ga2 octahedra, and faces with eight OCaLa4Ga octahedra. The corner-sharing octahedra tilt angles range from 8–53°. In the second O2- site, O2- is bonded to one Ca2+, four equivalent La3+, and one Ga3+ atom to form distorted OCaLa4Ga octahedra that share corners with seventeen OCaLa4Ga octahedra, edges with eight OCaLa4Ga octahedra, and faces with four equivalent OCa2La2Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Ca2+, one La3+, and one Ga3+ atom to form distorted OCa4LaGa octahedra that share corners with seventeen OCaLa4Ga octahedra, edges with eight OCaLa4Ga octahedra, and faces with four equivalent OCa2La2Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.17188/1748365
title: Materials Data on SrCrO2 by Materials Project

description: SrCrO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.69 Å. Cr2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cr–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cr2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1748366
title: Materials Data on MgFeMoS4 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: 10.17188/1748367
title: Materials Data on Hf3AlGe5 by Materials Project

description: Hf3AlGe5 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.78–3.20 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Hf–Al bond lengths are 2.92 Å. There are a spread of Hf–Ge bond distances ranging from 2.75–3.12 Å. In the third Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Hf–Al bond lengths are 2.93 Å. There are a spread of Hf–Ge bond distances ranging from 2.74–3.06 Å. In the fourth Hf site, Hf is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.78–3.20 Å. In the fifth Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Hf–Al bond lengths are 2.95 Å. There are a spread of Hf–Ge bond distances ranging from 2.74–3.05 Å. In the sixth Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Hf–Al bond lengths are 2.94 Å. There are a spread of Hf–Ge bond distances ranging from 2.75–3.11 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. All Al–Ge bond lengths are 2.69 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. All Al–Ge bond lengths are 2.69 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded to four Hf and four equivalent Al atoms to form a mixture of distorted corner and face-sharing GeHf4Al4 hexagonal bipyramids. In the third Ge site, Ge is bonded to four Hf and four equivalent Al atoms to form a mixture of distorted corner and face-sharing GeHf4Al4 hexagonal bipyramids. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the eighth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. In the ninth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. In the tenth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms.
DOI: 10.17188/1748368
title: Materials Data on NaN3 by Materials Project

description: NaN3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent N+0.33- atoms to form a mixture of corner and face-sharing NaN12 cuboctahedra. All Na–N bond lengths are 2.33 Å. N+0.33- is bonded in a square co-planar geometry to four equivalent Na1+ atoms.
DOI: 10.17188/1748369
title: Materials Data on Zr2As3S by Materials Project

description: Zr2As3S crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 9-coordinate geometry to five As+1.33- and four equivalent S2- atoms. There are one shorter (2.81 Å) and four longer (2.88 Å) Zr–As bond lengths. All Zr–S bond lengths are 2.80 Å. In the second Zr3+ site, Zr3+ is bonded in a 9-coordinate geometry to eight As+1.33- and one S2- atom. There are four shorter (2.81 Å) and four longer (2.89 Å) Zr–As bond lengths. The Zr–S bond length is 2.85 Å. There are two inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a 8-coordinate geometry to four Zr3+ and four equivalent As+1.33- atoms. All As–As bond lengths are 2.67 Å. In the second As+1.33- site, As+1.33- is bonded to five Zr3+ atoms to form distorted AsZr5 trigonal bipyramids that share corners with four equivalent AsZr5 trigonal bipyramids, edges with four equivalent AsZr5 trigonal bipyramids, and edges with four equivalent SZr5 trigonal bipyramids. S2- is bonded to five Zr3+ atoms to form distorted SZr5 trigonal bipyramids that share corners with four equivalent SZr5 trigonal bipyramids, edges with four equivalent AsZr5 trigonal bipyramids, and edges with four equivalent SZr5 trigonal bipyramids.
DOI: 10.17188/1748370
title: Materials Data on CsEu(WO4)2 by Materials Project

description: CsEu(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.53 Å. Eu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.40–2.86 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.83–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent Eu3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Eu3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Eu3+, and one W6+ atom.
DOI: 10.17188/1748371
title: Materials Data on KSeO4 by Materials Project

description: KSeO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.29 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.18 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one Se atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three K and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two K and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Se atom.
DOI: 10.17188/1748372
title: Materials Data on Ti2VOs by Materials Project

description: Ti2VOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Os atoms. All Ti–V bond lengths are 2.70 Å. All Ti–Os bond lengths are 2.70 Å. V is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Os atoms. All V–Os bond lengths are 3.12 Å. Os is bonded in a distorted body-centered cubic geometry to eight equivalent Ti and six equivalent V atoms.
DOI: 10.17188/1748373
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.09 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.13 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.97 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.04 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.03 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.32 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.45 Å) and two longer (2.46 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.
DOI: 10.17188/1748374
title: Materials Data on SrCa7Ti2Mn6O21 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: 10.17188/1748375
title: Materials Data on Na2HoMoPO8 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: 10.17188/1748376
title: Materials Data on PBr3O by Materials Project

description: POBr3 is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four phosphorus oxybromide molecules. P5+ is bonded in a distorted tetrahedral geometry to one O2- and three Br1- atoms. The P–O bond length is 1.48 Å. There are two shorter (2.20 Å) and one longer (2.21 Å) P–Br bond lengths. O2- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one P5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1748377
title: Materials Data on LaF2 by Materials Project

description: LaF2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All La–F bond lengths are 2.56 Å. F1- is bonded to four equivalent La2+ atoms to form a mixture of edge and corner-sharing FLa4 tetrahedra.
DOI: 10.17188/1748378
title: Materials Data on TaNF6 by Materials Project

description: (TaF6)2N2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three ammonia molecules and three TaF6 clusters. In each TaF6 cluster, Ta5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ta–F bond lengths are 1.93 Å. F1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1748379
title: Materials Data on Na3Li3Mn2P2(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: 10.17188/1748380
title: Materials Data on Er3Ge13Ir4 by Materials Project

description: Er3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Er–Ir bond lengths are 3.19 Å. There are eight shorter (3.13 Å) and four longer (3.24 Å) Er–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Er, two equivalent Ir, and two Ge atoms. There are one shorter (2.64 Å) and one longer (3.09 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1748381
title: Materials Data on Zr5CuSb3 by Materials Project

description: Zr5CuSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.06 Å. In the second Zr site, Zr is bonded to two equivalent Cu and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ZrCu2Sb5 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.72 Å. There are a spread of Zr–Sb bond distances ranging from 2.95–3.10 Å. Cu is bonded to six equivalent Zr atoms to form face-sharing CuZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1748382
title: Materials Data on Li2FeO2F 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: 10.17188/1748384
title: Materials Data on NdIn5Co by Materials Project

description: NdCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd is bonded to twelve In atoms to form NdIn12 cuboctahedra that share corners with four equivalent NdIn12 cuboctahedra, faces with four equivalent NdIn12 cuboctahedra, and faces with four equivalent InNd4In8 cuboctahedra. There are four shorter (3.29 Å) and eight longer (3.30 Å) Nd–In bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.74 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Nd and eight equivalent In atoms to form distorted InNd4In8 cuboctahedra that share corners with four equivalent InNd4In8 cuboctahedra, faces with four equivalent NdIn12 cuboctahedra, and faces with four equivalent InNd4In8 cuboctahedra. All In–In bond lengths are 3.30 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Nd, two equivalent Co, and seven In atoms. There are one shorter (2.91 Å) and four longer (3.29 Å) In–In bond lengths.
DOI: 10.17188/1748385
title: Materials Data on ZnCu(SeO3)2 by Materials Project

description: CuZn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Cu–O bond distances ranging from 1.99–2.44 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Zn–O bond distances ranging from 1.99–2.41 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.76 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one Zn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one Se4+ atom.
DOI: 10.17188/1748386
title: Materials Data on Ce2Fe2S2O3 by Materials Project

description: Ce2Fe2O3S2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ce–S bond lengths are 3.24 Å. All Ce–O bond lengths are 2.36 Å. Fe2+ is bonded in a distorted linear geometry to four equivalent S2- and two equivalent O2- atoms. All Fe–S bond lengths are 2.67 Å. Both Fe–O bond lengths are 2.02 Å. S2- is bonded in a 12-coordinate geometry to four equivalent Ce3+ and four equivalent Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Fe2+ atoms.