cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277850
title: Materials Data on KYb3F10 by Materials Project

description: KYb3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.21 Å. In the second K1+ site, K1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are three shorter (2.64 Å) and one longer (2.65 Å) K–F bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.25–2.33 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.26–2.33 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three equivalent Yb3+ atoms to form a mixture of corner and edge-sharing FKYb3 tetrahedra. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Yb3+ atoms. In the third F1- site, F1- is bonded to one K1+ and three Yb3+ atoms to form a mixture of corner and edge-sharing FKYb3 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Yb3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Yb3+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three Yb3+ atoms to form a mixture of distorted corner and edge-sharing FKYb3 tetrahedra. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Yb3+ atoms.
DOI: 10.17188/1277851
title: Materials Data on In3Te3I by Materials Project

description: In3Te3I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.87 Å) and two longer (2.90 Å) In–Te bond lengths. In the second In+2.33+ site, In+2.33+ is bonded to three Te2- and one I1- atom to form corner-sharing InTe3I tetrahedra. There are one shorter (2.85 Å) and two longer (2.87 Å) In–Te bond lengths. The In–I bond length is 2.77 Å. In the third In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. All In–Te bond lengths are 2.89 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three In+2.33+ and two equivalent I1- atoms. Both Te–I bond lengths are 4.00 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three In+2.33+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three In+2.33+ atoms. I1- is bonded in a distorted single-bond geometry to one In+2.33+ and two equivalent Te2- atoms.
DOI: 10.17188/1277852
title: Materials Data on CsSnI3 by Materials Project

description: CsSnI3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are four shorter (4.10 Å) and four longer (4.41 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight I1- atoms. There are four shorter (4.10 Å) and four longer (4.41 Å) Cs–I bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are two shorter (3.15 Å) and four longer (3.16 Å) Sn–I bond lengths. In the second Sn2+ site, Sn2+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are two shorter (3.15 Å) and four longer (3.16 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two Sn2+ atoms. In the second I1- site, I1- is bonded to four Cs1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner and edge-sharing ICs4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277853
title: Materials Data on N2O3 by Materials Project

description: N2O3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four nitrous acid molecules and four nitroxyl molecules.
DOI: 10.17188/1277854
title: Materials Data on MnC6S2NO5F6 (SG:62) 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: 10.17188/1277855
title: Materials Data on Cs2CuCl4 by Materials Project

description: Cs2CuCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.95 Å. Cu2+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are two shorter (2.25 Å) and two longer (2.28 Å) Cu–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom.
DOI: 10.17188/1277856
title: Materials Data on C by Materials Project

description: C is diamond-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.55 Å. In the second C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.57 Å) C–C bond length. In the third C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. The C–C bond length is 1.55 Å. In the fourth C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra.
DOI: 10.17188/1277857
title: Materials Data on Cs2CO3 by Materials Project

description: Cs2CO3 crystallizes in the monoclinic P2_1/c 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 O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.39 Å. In the second Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted face-sharing CsO6 octahedra. There are a spread of Cs–O bond distances ranging from 2.99–3.43 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one C4+ atom.
DOI: 10.17188/1277858
title: Materials Data on Na2ZnCl4 by Materials Project

description: Na2ZnCl4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent NaCl6 octahedra, corners with two equivalent ZnCl4 tetrahedra, edges with four NaCl6 octahedra, and edges with two equivalent ZnCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Na–Cl bond distances ranging from 2.81–2.86 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with eight NaCl6 octahedra, corners with four equivalent ZnCl4 tetrahedra, edges with two equivalent NaCl6 octahedra, and an edgeedge with one ZnCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Na–Cl bond distances ranging from 2.81–2.89 Å. Zn2+ is bonded to four Cl1- atoms to form ZnCl4 tetrahedra that share corners with six NaCl6 octahedra and edges with three NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Zn–Cl bond distances ranging from 2.27–2.32 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Zn2+ atom to form distorted corner-sharing ClNa3Zn trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Zn2+ atom.
DOI: 10.17188/1277859
title: Materials Data on C2SN2 by Materials Project

description: S(CN)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight sulfur dicyanide molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.70 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.70 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a 2-coordinate geometry to two C4+ atoms.
DOI: 10.17188/1277860
title: Materials Data on ReC5IO5 by Materials Project

description: ReI(CO)5 is alpha carbon monoxide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules and four iodorhenium molecules.
DOI: 10.17188/1277861
title: Materials Data on Ba2Eu2Ti2Cu2O11 by Materials Project

description: Eu2Ba2Cu2Ti2O11 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent EuO12 cuboctahedra, a faceface with one EuO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.79–3.07 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.49 Å. In the second Eu3+ site, Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent EuO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.68 Å) and four longer (2.78 Å) Eu–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.89–1.99 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.35 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Ti4+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4TiCu octahedra. The corner-sharing octahedral tilt angles are 13°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1277862
title: Materials Data on FeS by Materials Project

description: FeS is Modderite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Fe–S bond distances ranging from 2.27–2.50 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Fe–S bond distances ranging from 2.27–2.53 Å. In the third Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Fe–S bond distances ranging from 2.25–2.42 Å. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Fe–S bond distances ranging from 2.28–2.51 Å. In the fifth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Fe–S bond distances ranging from 2.28–2.51 Å. In the sixth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Fe–S bond distances ranging from 2.25–2.43 Å. In the seventh Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Fe–S bond distances ranging from 2.27–2.53 Å. In the eighth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Fe–S bond distances ranging from 2.27–2.51 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms.
DOI: 10.17188/1277863
title: Materials Data on NbFeTe2 by Materials Project

description: NbFeTe2 crystallizes in the orthorhombic Pmna space group. The structure is two-dimensional and consists of one NbFeTe2 sheet oriented in the (0, 1, 0) direction. Nb2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are two shorter (2.83 Å) and two longer (2.86 Å) Nb–Te bond lengths. Fe2+ is bonded in a 5-coordinate geometry to one Fe2+ and four Te2- atoms. The Fe–Fe bond length is 2.46 Å. There are a spread of Fe–Te bond distances ranging from 2.61–2.64 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Nb2+ and two equivalent Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Nb2+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1277864
title: Materials Data on KYb(PO3)4 by Materials Project

description: KYb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.99 Å. Yb3+ is bonded to seven O2- atoms to form YbO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.30–2.40 Å. There are four 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 YbO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1277865
title: Materials Data on DyGe2Pt by Materials Project

description: DyPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to six equivalent Pt and eight Ge atoms. There are four shorter (3.23 Å) and two longer (3.28 Å) Dy–Pt bond lengths. There are six shorter (3.02 Å) and two longer (3.07 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Dy–Pt bond lengths are 3.27 Å. There are a spread of Dy–Ge bond distances ranging from 3.16–3.51 Å. Pt is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Dy and two equivalent Pt atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Dy, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.67 Å.
DOI: 10.17188/1277866
title: Materials Data on InCu6ClO8 by Materials Project

description: (In(Cu3O4)2)2Cl2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one In(Cu3O4)2 framework. In the In(Cu3O4)2 framework, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.28 Å. O2- is bonded to three equivalent Cu+2.33+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInCu3 tetrahedra.
DOI: 10.17188/1277867
title: Materials Data on Cs2Na2IrO4 by Materials Project

description: Cs2Na2IrO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (3.13 Å) and one longer (3.16 Å) Cs–O bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.75 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.41 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Ir–O bond length. In the second Ir4+ site, Ir4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ir–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one Ir4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Cs1+, two Na1+, and one Ir4+ atom.