cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740228
title: Materials Data on CeLuAl4 by Materials Project

description: LuCeAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Al atoms. All Lu–Ce bond lengths are 3.40 Å. All Lu–Al bond lengths are 3.26 Å. Ce is bonded in a 12-coordinate geometry to four equivalent Lu and twelve equivalent Al atoms. All Ce–Al bond lengths are 3.26 Å. Al is bonded to three equivalent Lu, three equivalent Ce, and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlCe3Lu3Al6 cuboctahedra. There are three shorter (2.77 Å) and three longer (2.79 Å) Al–Al bond lengths.
DOI: 10.17188/1740230
title: Materials Data on Li3MnNi3O8 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: 10.17188/1740231
title: Materials Data on Li3Mn2Cr2O8 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: 10.17188/1740232
title: Materials Data on ZnInRh2 by Materials Project

description: Rh2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rh is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Rh–Zn bond lengths are 2.72 Å. All Rh–In bond lengths are 2.72 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. In is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1740233
title: Materials Data on Ba7HfN6 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: 10.17188/1740234
title: Materials Data on CrNiPO5 by Materials Project

description: NiCr(PO4)O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent NiO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent NiO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are four shorter (2.07 Å) and two longer (2.11 Å) Ni–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cr3+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1740235
title: Materials Data on La5Mg by Materials Project

description: MgLa5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten La atoms. There are a spread of Mg–La bond distances ranging from 3.51–3.65 Å. There are five inequivalent La sites. In the first La site, La is bonded to twelve La atoms to form LaLa12 cuboctahedra that share corners with eighteen LaLa12 cuboctahedra, edges with ten LaLa10Mg2 cuboctahedra, and faces with eighteen LaLa12 cuboctahedra. There are a spread of La–La bond distances ranging from 3.65–3.83 Å. In the second La site, La is bonded to four equivalent Mg and eight La atoms to form a mixture of distorted corner, edge, and face-sharing LaLa8Mg4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.53–3.73 Å. In the third La site, La is bonded to two equivalent Mg and ten La atoms to form a mixture of corner, edge, and face-sharing LaLa10Mg2 cuboctahedra. There are four shorter (3.62 Å) and two longer (3.73 Å) La–La bond lengths. In the fourth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with twelve LaLa10Mg2 cuboctahedra, edges with fifteen LaLa12 cuboctahedra, and faces with eighteen LaLa12 cuboctahedra. There are two shorter (3.73 Å) and two longer (3.84 Å) La–La bond lengths. In the fifth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with twelve LaLa10Mg2 cuboctahedra, edges with fifteen LaLa8Mg4 cuboctahedra, and faces with eighteen LaLa12 cuboctahedra. Both La–La bond lengths are 3.73 Å.
DOI: 10.17188/1740236
title: Materials Data on Li2Fe2(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: 10.17188/1740237
title: Materials Data on Rb3Bi2Br9 by Materials Project

description: Rb3Bi2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.03 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.03 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Br1- atoms to form corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Bi–Br bond distances ranging from 2.76–3.09 Å. In the second Bi3+ site, Bi3+ is bonded to six Br1- atoms to form corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Bi–Br bond distances ranging from 2.76–3.06 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Rb1+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted tetrahedral geometry to two Rb1+ and two Bi3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one Bi3+ atom. In the eighth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms.
DOI: 10.17188/1740238
title: Materials Data on Sr2LaMnCoO7 by Materials Project

description: LaSr2CoMnO7 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 to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.85 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.77 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (1.94 Å) and one longer (2.07 Å) Mn–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent CoO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Mn3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–52°. In the third O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Co4+ atom to form distorted OSrLa4Co octahedra that share corners with eight OSr4Mn2 octahedra and edges with eight OSrLa4Co octahedra. The corner-sharing octahedra tilt angles range from 11–49°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Mn3+ atom to form distorted OSr4LaMn octahedra that share corners with twelve OSr4Mn2 octahedra, edges with eight OSrLa4Co octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mn3+, and one Co4+ atom.
DOI: 10.17188/1740239
title: Materials Data on Sc4Te3N2 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: 10.17188/1740240
title: Materials Data on Y12Co5Bi by Materials Project

description: Y12Co5Bi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to four Co and one Bi atom. There are a spread of Y–Co bond distances ranging from 2.88–3.33 Å. The Y–Bi bond length is 3.63 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are one shorter (2.71 Å) and two longer (2.86 Å) Y–Co bond lengths. The Y–Bi bond length is 3.50 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to three Co and one Bi atom. There are a spread of Y–Co bond distances ranging from 2.71–3.43 Å. The Y–Bi bond length is 3.46 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.30 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.19 Å. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Y atoms. Bi is bonded in a cuboctahedral geometry to twelve Y atoms.
DOI: 10.17188/1740241
title: Materials Data on Cs3ZnBr5 by Materials Project

description: Cs3ZnBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.67–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are two shorter (3.87 Å) and eight longer (4.11 Å) Cs–Br bond lengths. Zn2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Zn–Br bond lengths are 2.43 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Zn2+ atom.
DOI: 10.17188/1740243
title: Materials Data on Cr3B7ClO13 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: 10.17188/1740244
title: Materials Data on Li4V5CuClO15 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: 10.17188/1740245
title: Materials Data on KCSN by Materials Project

description: KCNS is Potassium thiocyanate-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent S2- atoms. There are two shorter (3.24 Å) and two longer (3.26 Å) K–N bond lengths. There are two shorter (3.24 Å) and two longer (3.25 Å) K–S bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. N3- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one C4+ atom.
DOI: 10.17188/1740246
title: Materials Data on HoMnGa by Materials Project

description: HoMnGa crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Ho–Mn bond distances ranging from 2.93–3.25 Å. There are a spread of Ho–Ga bond distances ranging from 2.92–3.26 Å. In the second Ho site, Ho is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Ho–Mn bond distances ranging from 2.90–3.12 Å. There are a spread of Ho–Ga bond distances ranging from 3.03–3.33 Å. In the third Ho site, Ho is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Ho–Mn bond distances ranging from 2.92–3.22 Å. There are a spread of Ho–Ga bond distances ranging from 2.94–3.20 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six Ho, one Mn, and two equivalent Ga atoms. The Mn–Mn bond length is 2.77 Å. There are one shorter (2.71 Å) and one longer (2.72 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded to six Ho, two equivalent Mn, and four Ga atoms to form distorted face-sharing MnHo6Mn2Ga4 cuboctahedra. There are two shorter (2.60 Å) and two longer (3.05 Å) Mn–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Ho, two equivalent Mn, and four equivalent Ga atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Ho, three Mn, and two equivalent Ga atoms.
DOI: 10.17188/1740247
title: Materials Data on Li32Ti5Cr11O48 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: 10.17188/1740249
title: Materials Data on Li3Cr2(FeO4)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: 10.17188/1740250
title: Materials Data on Ti3Si by Materials Project

description: Ti3Si is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Si atoms to form distorted TiTi8Si4 cuboctahedra that share corners with four equivalent SiTi12 cuboctahedra, corners with fourteen equivalent TiTi8Si4 cuboctahedra, edges with six equivalent SiTi12 cuboctahedra, edges with twelve equivalent TiTi8Si4 cuboctahedra, faces with four equivalent SiTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Si4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.74–2.90 Å. There are two shorter (2.76 Å) and two longer (2.82 Å) Ti–Si bond lengths. Si is bonded to twelve equivalent Ti atoms to form SiTi12 cuboctahedra that share corners with six equivalent SiTi12 cuboctahedra, corners with twelve equivalent TiTi8Si4 cuboctahedra, edges with eighteen equivalent TiTi8Si4 cuboctahedra, faces with eight equivalent SiTi12 cuboctahedra, and faces with twelve equivalent TiTi8Si4 cuboctahedra.
DOI: 10.17188/1740251
title: Materials Data on CoAu4 by Materials Project

description: CoAu4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co2+ is bonded in a distorted hexagonal planar geometry to six equivalent Au+0.50- atoms. All Co–Au bond lengths are 2.69 Å. There are five inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Co2+ and three equivalent Au+0.50- atoms. All Au–Au bond lengths are 3.00 Å. In the second Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of corner, edge, and face-sharing AuAu12 cuboctahedra. There are six shorter (2.91 Å) and three longer (3.00 Å) Au–Au bond lengths. In the third Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of corner, edge, and face-sharing AuAu12 cuboctahedra. There are six shorter (2.91 Å) and six longer (3.00 Å) Au–Au bond lengths. In the fourth Au+0.50- site, Au+0.50- is bonded to sixteen Au+0.50- atoms to form a mixture of corner, edge, and face-sharing AuAu16 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.91–5.81 Å. In the fifth Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Co2+ and three equivalent Au+0.50- atoms. All Au–Co bond lengths are 2.69 Å.
DOI: 10.17188/1740252
title: Materials Data on TaRu3 by Materials Project

description: TaRu3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Ru atoms to form TaRu12 cuboctahedra that share corners with six equivalent TaRu12 cuboctahedra, corners with twelve equivalent RuTa4Ru8 cuboctahedra, edges with eighteen equivalent RuTa4Ru8 cuboctahedra, faces with eight equivalent TaRu12 cuboctahedra, and faces with twelve equivalent RuTa4Ru8 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.80 Å) Ta–Ru bond lengths. Ru is bonded to four equivalent Ta and eight equivalent Ru atoms to form distorted RuTa4Ru8 cuboctahedra that share corners with four equivalent TaRu12 cuboctahedra, corners with fourteen equivalent RuTa4Ru8 cuboctahedra, edges with six equivalent TaRu12 cuboctahedra, edges with twelve equivalent RuTa4Ru8 cuboctahedra, faces with four equivalent TaRu12 cuboctahedra, and faces with sixteen equivalent RuTa4Ru8 cuboctahedra. There are four shorter (2.73 Å) and four longer (2.80 Å) Ru–Ru bond lengths.
DOI: 10.17188/1740253
title: Materials Data on NaBH4 by Materials Project

description: NaBH4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent H+0.50+ atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Na–H bond lengths. B3- is bonded in a tetrahedral geometry to four equivalent H+0.50+ atoms. All B–H bond lengths are 1.23 Å. H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom.
DOI: 10.17188/1740254
title: Materials Data on Ce5Sb4As by Materials Project

description: Ce5Sb4As is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six Sb3- atoms to form a mixture of edge and corner-sharing CeSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ce–Sb bond distances ranging from 3.14–3.17 Å. In the second Ce3+ site, Ce3+ is bonded to five Sb3- and one As3- atom to form CeSb5As octahedra that share corners with six CeSb6 octahedra and edges with twelve CeSb5As octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (3.15 Å) and one longer (3.22 Å) Ce–Sb bond lengths. The Ce–As bond length is 2.99 Å. In the third Ce3+ site, Ce3+ is bonded to two equivalent Sb3- and four equivalent As3- atoms to form CeSb2As4 octahedra that share corners with six CeSb6 octahedra and edges with twelve CeSb5As octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Sb bond lengths are 3.12 Å. All Ce–As bond lengths are 3.15 Å. In the fourth Ce3+ site, Ce3+ is bonded to six Sb3- atoms to form CeSb6 octahedra that share corners with six CeSb5As octahedra and edges with twelve CeSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ce–Sb bond distances ranging from 3.14–3.17 Å. In the fifth Ce3+ site, Ce3+ is bonded to five Sb3- and one As3- atom to form CeSb5As octahedra that share corners with six CeSb5As octahedra and edges with twelve CeSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (3.15 Å) and one longer (3.22 Å) Ce–Sb bond lengths. The Ce–As bond length is 2.99 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Ce3+ atoms to form SbCe6 octahedra that share corners with six SbCe6 octahedra, edges with four equivalent AsCe6 octahedra, and edges with eight SbCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Sb3- site, Sb3- is bonded to six Ce3+ atoms to form SbCe6 octahedra that share a cornercorner with one AsCe6 octahedra, corners with five SbCe6 octahedra, and edges with twelve SbCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. As3- is bonded to six Ce3+ atoms to form AsCe6 octahedra that share corners with two equivalent SbCe6 octahedra, corners with four equivalent AsCe6 octahedra, edges with four equivalent AsCe6 octahedra, and edges with eight equivalent SbCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.