cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714535
title: Materials Data on Pr2Sb3Au by Materials Project

description: (PrSb)2AuSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one gold molecule, and two PrSb clusters. In each PrSb cluster, Pr3+ is bonded in a single-bond geometry to one Sb3- atom. The Pr–Sb bond length is 2.74 Å. Sb3- is bonded in a single-bond geometry to one Pr3+ atom.
DOI: 10.17188/1714536
title: Materials Data on Ni2ClO3 by Materials Project

description: Ni2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing NiCl2O4 octahedra. There is two shorter (1.92 Å) and two longer (1.93 Å) Ni–O bond length. Both Ni–Cl bond lengths are 2.45 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to five O2- and one Cl1- atom to form edge-sharing NiClO5 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–1.92 Å. The Ni–Cl bond length is 2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ni+3.50+ atoms. Cl1- is bonded in a 6-coordinate geometry to three Ni+3.50+ atoms.
DOI: 10.17188/1714537
title: Materials Data on Li4V2OF7 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: 10.17188/1714539
title: Materials Data on Ni3OF5 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: 10.17188/1714540
title: Materials Data on Li2TiFe3O8 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: 10.17188/1714541
title: Materials Data on Pr5Ir3 by Materials Project

description: Pr5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to five Ir atoms to form distorted PrIr5 trigonal bipyramids that share corners with four equivalent PrIr4 tetrahedra, corners with eleven equivalent PrIr5 trigonal bipyramids, an edgeedge with one PrIr4 tetrahedra, edges with six equivalent PrIr5 trigonal bipyramids, and faces with two equivalent PrIr5 trigonal bipyramids. There are a spread of Pr–Ir bond distances ranging from 2.99–3.27 Å. In the second Pr site, Pr is bonded to four equivalent Ir atoms to form PrIr4 tetrahedra that share corners with sixteen equivalent PrIr5 trigonal bipyramids, edges with two equivalent PrIr4 tetrahedra, and edges with four equivalent PrIr5 trigonal bipyramids. All Pr–Ir bond lengths are 2.97 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Pr atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Pr atoms.
DOI: 10.17188/1714542
title: Materials Data on LuCuSn by Materials Project

description: LuCuSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu is bonded in a 9-coordinate geometry to six equivalent Cu and three equivalent Sn atoms. There are three shorter (2.95 Å) and three longer (3.11 Å) Lu–Cu bond lengths. All Lu–Sn bond lengths are 3.08 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Lu, three equivalent Cu, and one Sn atom. All Cu–Cu bond lengths are 2.63 Å. The Cu–Sn bond length is 3.02 Å. Sn is bonded in a 7-coordinate geometry to three equivalent Lu, one Cu, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.87 Å.
DOI: 10.17188/1714543
title: Materials Data on Sm2MgSe4 by Materials Project

description: MgSm2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.75 Å) and four longer (3.35 Å) Mg–Se bond lengths. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.88–3.32 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Sm3+ atoms.
DOI: 10.17188/1714544
title: Materials Data on FeOF 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: 10.17188/1714545
title: Materials Data on SrYbEu2 by Materials Project

description: SrYbEu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Sr–Eu bond lengths are 3.88 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Yb–Eu bond lengths are 3.88 Å. Eu is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Yb atoms.
DOI: 10.17188/1714546
title: Materials Data on TaN 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: 10.17188/1714547
title: Materials Data on Zr3S4 by Materials Project

description: Zr3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six equivalent S2- atoms to form ZrS6 octahedra that share corners with six equivalent ZrS4 tetrahedra and edges with six equivalent ZrS6 octahedra. All Zr–S bond lengths are 2.63 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing ZrS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Zr–S bond lengths are 2.44 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Zr+2.67+ atoms.
DOI: 10.17188/1714549
title: Materials Data on MgP6H24(N2O11)2 by Materials Project

description: MgP6(H4O11)2(NH4)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two MgP6(H4O11)2 ribbons oriented in the (0, 0, 1) direction. In each MgP6(H4O11)2 ribbon, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.10 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom.
DOI: 10.17188/1714550
title: Materials Data on KNa3Mo2O17 by Materials Project

description: KNa3Mo2O17 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.62 Å) and six longer (2.91 Å) K–O bond lengths. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.95 Å. Mo is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.78 Å) and three longer (1.81 Å) Mo–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three equivalent Na and one Mo atom. In the second O site, O is bonded in a T-shaped geometry to one K and two equivalent Na atoms. In the third O site, O is bonded in a distorted L-shaped geometry to one K and one Na atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom.
DOI: 10.17188/1714551
title: Materials Data on La2Mg by Materials Project

description: La2Mg crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to ten La atoms to form distorted MgLa10 cuboctahedra that share corners with four equivalent MgLa10 cuboctahedra, corners with fourteen LaLa7Mg5 cuboctahedra, edges with six equivalent LaLa7Mg5 cuboctahedra, edges with ten equivalent MgLa10 cuboctahedra, faces with four equivalent MgLa10 cuboctahedra, and faces with fourteen LaLa7Mg5 cuboctahedra. There are a spread of Mg–La bond distances ranging from 3.53–3.61 Å. There are two inequivalent La sites. In the first La site, La is bonded to five equivalent Mg and seven La atoms to form LaLa7Mg5 cuboctahedra that share corners with seven equivalent MgLa10 cuboctahedra, corners with twelve equivalent LaLa7Mg5 cuboctahedra, edges with three equivalent MgLa10 cuboctahedra, edges with fourteen LaLa7Mg5 cuboctahedra, faces with seven equivalent MgLa10 cuboctahedra, and faces with twelve LaLa7Mg5 cuboctahedra. There are a spread of La–La bond distances ranging from 3.53–3.60 Å. In the second La site, La is bonded to five equivalent Mg and seven equivalent La atoms to form LaLa7Mg5 cuboctahedra that share corners with seven equivalent MgLa10 cuboctahedra, corners with twelve LaLa7Mg5 cuboctahedra, edges with three equivalent MgLa10 cuboctahedra, edges with fourteen LaLa7Mg5 cuboctahedra, faces with seven equivalent MgLa10 cuboctahedra, and faces with twelve equivalent LaLa7Mg5 cuboctahedra.
DOI: 10.17188/1714552
title: Materials Data on LiMg2Ir by Materials Project

description: LiMg2Ir is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Ir atoms. All Li–Mg bond lengths are 2.76 Å. All Li–Ir bond lengths are 3.19 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Mg–Ir bond lengths are 2.76 Å. Ir is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Mg atoms.
DOI: 10.17188/1714555
title: Materials Data on CoBi6(SO8)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: 10.17188/1714556
title: Materials Data on K3V3(AsO7)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: 10.17188/1714557
title: Materials Data on V2CoP2(H4O7)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: 10.17188/1714558
title: Materials Data on Zr3Ga by Materials Project

description: Zr3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Ga atoms to form distorted ZrZr8Ga4 cuboctahedra that share corners with twelve equivalent ZrZr8Ga4 cuboctahedra, edges with eight equivalent GaZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Ga4 cuboctahedra, faces with four equivalent GaZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Ga4 cuboctahedra. All Zr–Zr bond lengths are 3.09 Å. All Zr–Ga bond lengths are 3.09 Å. Ga is bonded to twelve equivalent Zr atoms to form GaZr12 cuboctahedra that share corners with twelve equivalent GaZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Ga4 cuboctahedra, faces with six equivalent GaZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Ga4 cuboctahedra.
DOI: 10.17188/1714559
title: Materials Data on Li4Ti3V3(SnO8)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: 10.17188/1714560
title: Materials Data on Na2ErCuCl6 by Materials Project

description: Na2ErCuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form distorted NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent ErCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Na–Cl bond lengths are 3.61 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.59 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to four equivalent Na1+, one Er3+, and one Cu1+ atom.
DOI: 10.17188/1714562
title: Materials Data on NdTl(WO4)2 by Materials Project

description: NdTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.84 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 42°. There are a spread of W–O bond distances ranging from 1.83–2.17 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.96–3.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one W6+, and one Tl1+ atom.
DOI: 10.17188/1714563
title: Materials Data on NaEu(MoO4)2 by Materials Project

description: NaEu(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.55 Å) Na–O bond lengths. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Eu–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Eu3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Eu3+, and one Mo6+ atom.
DOI: 10.17188/1714564
title: Materials Data on K2MoH(OF2)2 by Materials Project

description: K2MoH(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent O2- and ten F1- atoms. There are one shorter (2.96 Å) and one longer (3.22 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.83–3.37 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent H1+, two O2-, and four F1- atoms. Both K–H bond lengths are 3.02 Å. There are one shorter (2.70 Å) and one longer (2.81 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.62–2.78 Å. Mo5+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 1.97–2.11 Å. H1+ is bonded in a water-like geometry to two equivalent K1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Mo5+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Mo5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo5+ atom.
DOI: 10.17188/1714565
title: Materials Data on Li8CoO5F 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: 10.17188/1714566
title: Materials Data on Hf2MnRe by Materials Project

description: Hf2ReMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2ReMn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Re and one Mn atom. The Hf–Re bond length is 2.32 Å. The Hf–Mn bond length is 2.60 Å. Re is bonded in a linear geometry to two equivalent Hf atoms. Mn is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.3886/e130422v1-74280
title: COVID-19 Vaccine Hesitancy Surveys

description: Assessing the prevalence of COVID-19 vaccine hesitancy before and during vaccine rollout in the United States, China, Taiwan, Indonesia, India, and Malaysia. Cross-sectional surveys were administered starting in March 2020 in the United States and China. Additional surveys were administered in Taiwan, Indonesia, India, and Malaysia starting in August 2020. The information in this deposit includes data collected in March, June, August, and November 2020, along with a codebook explaining how each of the variables in the datasets were derived from each survey.
DOI: 10.17188/1714567
title: Materials Data on Hf2RePd by Materials Project

description: Hf2RePd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Pd atoms. All Hf–Re bond lengths are 2.86 Å. All Hf–Pd bond lengths are 2.86 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1714568
title: Materials Data on CrAu by Materials Project

description: AuCr is alpha-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to six equivalent Au atoms. All Cr–Au bond lengths are 2.77 Å. Au is bonded in a 6-coordinate geometry to six equivalent Cr atoms.
DOI: 10.17188/1714569
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form CeSe6 octahedra that share a cornercorner with one CeSe6 octahedra, corners with two equivalent CeSe5 trigonal bipyramids, edges with two equivalent CeSe6 octahedra, and edges with two equivalent CeSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ce–Se bond distances ranging from 2.75–2.96 Å. In the second Ce4+ site, Ce4+ is bonded to five Se2- atoms to form distorted CeSe5 trigonal bipyramids that share corners with two equivalent CeSe6 octahedra, corners with three equivalent CeSe5 trigonal bipyramids, and edges with two equivalent CeSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ce–Se bond distances ranging from 2.73–2.89 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ce4+ atoms.