cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1265149
title: Materials Data on K2CdSiO4 by Materials Project

description: K2CdSiO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three CdO4 tetrahedra, corners with five SiO4 tetrahedra, and an edgeedge with one CdO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.64–3.04 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.15 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.91 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.41 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent KO5 square pyramids and corners with four SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share a cornercorner with one KO5 square pyramid, corners with four SiO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There are a spread of Cd–O bond distances ranging from 2.18–2.22 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO5 square pyramids and corners with four CdO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent KO5 square pyramids and corners with four CdO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Cd2+, and one Si4+ atom.
DOI: 10.17188/1265153
title: Materials Data on La10Os2I15 by Materials Project

description: La10Os2I15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to two equivalent Os and four I atoms to form a mixture of corner and edge-sharing LaOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are one shorter (2.86 Å) and one longer (3.05 Å) La–Os bond lengths. There are a spread of La–I bond distances ranging from 3.37–3.49 Å. In the second La site, La is bonded to one Os and five I atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. The La–Os bond length is 2.86 Å. There are a spread of La–I bond distances ranging from 3.23–3.53 Å. In the third La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra and edges with six LaOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. The La–Os bond length is 2.90 Å. There are a spread of La–I bond distances ranging from 3.23–3.50 Å. In the fourth La site, La is bonded to one Os and five I atoms to form distorted LaOsI5 octahedra that share corners with five LaOs2I4 octahedra and edges with six LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The La–Os bond length is 2.72 Å. There are a spread of La–I bond distances ranging from 3.27–3.52 Å. In the fifth La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share a cornercorner with one LaOsI5 octahedra and edges with eight LaOs2I4 octahedra. The corner-sharing octahedral tilt angles are 3°. The La–Os bond length is 2.90 Å. There are a spread of La–I bond distances ranging from 3.22–3.47 Å. Os is bonded to six La atoms to form edge-sharing OsLa6 octahedra. There are eight inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the second I site, I is bonded in a 3-coordinate geometry to three La atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the fourth I site, I is bonded in a T-shaped geometry to three La atoms. In the fifth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three La atoms. In the eighth I site, I is bonded in a distorted square co-planar geometry to four La atoms.
DOI: 10.17188/1265154
title: Materials Data on Lu2Fe3Si5 by Materials Project

description: Lu2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Lu–Si bond distances ranging from 2.72–3.01 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.31 Å) and two longer (2.61 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Si bond distances ranging from 2.34–2.37 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Lu3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Lu3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.70 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Lu3+ and four equivalent Fe2+ atoms.
DOI: 10.6084/m9.figshare.12692690
title: Donchev et al. COLUMNS

description: Long-form descriptions of the columns in DES370K, DES15K, and DES5M, as well as datatypes for each column, formatted each as a python dictionary.
DOI: 10.6084/m9.figshare.12692702
title: Donchev et al. DES5M

description: Extended dataset, containing interaction energies calculated using SNS-MP2, MP2, HF, and SAPT0, as well as dimer geometries.
DOI: 10.6084/m9.figshare.12692714
title: Donchev et al. DES370K

description: Full dataset, containing interaction energies calculated using CCSD(T), MP2, HF, and SAPT0, as well as dimer geometries.
DOI: 10.6084/m9.figshare.12692717
title: Donchev et al. DES15K

description: Core dataset, containing interaction energies calculated using CCSD(T), MP2, HF, and SAPT0, as well as dimer geometries.
DOI: 10.17188/1265155
title: Materials Data on Sc4Ge6Rh7 by Materials Project

description: Sc4Rh7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sc is bonded to six equivalent Rh and six equivalent Ge atoms to form ScGe6Rh6 cuboctahedra that share corners with twelve equivalent ScGe6Rh6 cuboctahedra, faces with six equivalent ScGe6Rh6 cuboctahedra, and faces with two equivalent RhGe6 octahedra. All Sc–Rh bond lengths are 2.90 Å. All Sc–Ge bond lengths are 2.94 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Ge atoms to form RhGe6 octahedra that share faces with eight equivalent ScGe6Rh6 cuboctahedra. All Rh–Ge bond lengths are 2.57 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Sc and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.55 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sc and five Rh atoms.
DOI: 10.6084/m9.figshare.12692720
title: Donchev et al. DESS66

description: S66 geometries computed in the same style as DES370K, containing interaction energies calculated using CCSD(T), MP2, HF, and SAPT0, as well as dimer geometries, and silver-standard reference values.
DOI: 10.6084/m9.figshare.12692723
title: Donchev et al. DESS66x8

description: S66x8 geometries computed in the same style as DES370K, containing interaction energies calculated using CCSD(T), MP2, HF, and SAPT0, as well as dimer geometries, and bronze-standard reference values.
DOI: 10.6084/m9.figshare.12692870
title: Donchev et al. LICENSE

description: License for the datasets provided.
DOI: 10.6084/m9.figshare.12692873
title: Donchev et al. README

description: README file.
DOI: 10.17188/1265159
title: Materials Data on Sr2Li3NbN4 by Materials Project

description: Li3Sr2NbN4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with six SrN6 octahedra, corners with two equivalent LiN4 tetrahedra, corners with two equivalent NbN4 tetrahedra, edges with three SrN6 octahedra, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one NbN4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Li–N bond distances ranging from 2.11–2.36 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.50 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with four equivalent SrN6 octahedra, corners with four equivalent LiN4 tetrahedra, corners with four equivalent NbN4 tetrahedra, edges with four equivalent SrN6 octahedra, an edgeedge with one NbN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sr–N bond distances ranging from 2.68–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with two equivalent NbN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, edges with six SrN6 octahedra, edges with two equivalent LiN4 tetrahedra, and edges with two equivalent NbN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.62–2.78 Å. Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with six SrN6 octahedra, corners with four equivalent LiN4 tetrahedra, edges with three SrN6 octahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–82°. There is three shorter (1.98 Å) and one longer (2.01 Å) Nb–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Nb5+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Nb5+ atom. In the third N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Nb5+ atom.
DOI: 10.6084/m9.figshare.12692723.v1
title: Donchev et al. DESS66x8

description: S66x8 geometries computed in the same style as DES370K, containing interaction energies calculated using CCSD(T), MP2, HF, and SAPT0, as well as dimer geometries, and bronze-standard reference values.
DOI: 10.6084/m9.figshare.12692870.v1
title: Donchev et al. LICENSE

description: License for the datasets provided.
DOI: 10.6084/m9.figshare.12692873.v1
title: Donchev et al. README

description: README file.
DOI: 10.17188/1265160
title: Materials Data on Sr2Li3TaN4 by Materials Project

description: Li3Sr2TaN4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with six SrN6 octahedra, corners with two equivalent LiN4 tetrahedra, corners with two equivalent TaN4 tetrahedra, edges with three SrN6 octahedra, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one TaN4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of Li–N bond distances ranging from 2.10–2.36 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.49 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with four equivalent SrN6 octahedra, corners with four equivalent LiN4 tetrahedra, corners with four equivalent TaN4 tetrahedra, edges with four equivalent SrN6 octahedra, an edgeedge with one TaN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sr–N bond distances ranging from 2.69–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with two equivalent TaN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, edges with six SrN6 octahedra, edges with two equivalent LiN4 tetrahedra, and edges with two equivalent TaN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.62–2.79 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with six SrN6 octahedra, corners with four equivalent LiN4 tetrahedra, edges with three SrN6 octahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–82°. There is three shorter (1.97 Å) and one longer (2.00 Å) Ta–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Ta5+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Ta5+ atom. In the third N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Ta5+ atom.
DOI: 10.6084/m9.figshare.13049657.v1
title: Donchev et al. extract_xyz

description: Functions and CLI to convert rows in DES csvs to .xyz geometry files.
DOI: 10.17188/1265161
title: Materials Data on SrZrSe3 by Materials Project

description: SrZrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.21–3.45 Å. Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.78 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded to four equivalent Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids.
DOI: 10.17188/1265162
title: Materials Data on Na2Si4NiO10 (SG: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: 10.17188/1265163
title: Materials Data on KSO3 by Materials Project

description: KSO3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form corner-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.79–3.02 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.84–2.97 Å. There are three inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the third S site, S is bonded in a distorted trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one S atom.
DOI: 10.17188/1265164
title: Materials Data on ReSe2 by Materials Project

description: ReSe2 is Molybdenite-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 octahedra. There are a spread of Re–Se bond distances ranging from 2.45–2.66 Å. In the second Re4+ site, Re4+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 octahedra. There are a spread of Re–Se bond distances ranging from 2.49–2.62 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Re4+ atoms.
DOI: 10.17188/1265171
title: Materials Data on U3Cu2Se7 by Materials Project

description: Cu2U3Se7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.79–3.23 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.39 Å) and one longer (2.42 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.34 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent U4+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent U4+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent U4+ and one Cu1+ atom.
DOI: 10.17188/1265173
title: Materials Data on ZrPb2F8 by Materials Project

description: Pb2ZrF8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.24 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–3.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and three Pb2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and three Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and three Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Zr4+ and two Pb2+ atoms.
DOI: 10.17188/1265175
title: Materials Data on Co3W3N by Materials Project

description: W3Co3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 2-coordinate geometry to six Co and two equivalent N atoms. There are a spread of W–Co bond distances ranging from 2.66–2.72 Å. Both W–N bond lengths are 2.14 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six equivalent W and six Co atoms. There are three shorter (2.38 Å) and three longer (2.55 Å) Co–Co bond lengths. In the second Co site, Co is bonded to six equivalent W and six equivalent Co atoms to form CoCo6W6 cuboctahedra that share edges with six equivalent NW6 octahedra and faces with six equivalent CoCo6W6 cuboctahedra. N is bonded to six equivalent W atoms to form NW6 octahedra that share corners with six equivalent NW6 octahedra and edges with six equivalent CoCo6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.
DOI: 10.17188/1265178
title: Materials Data on Na2SeO3 by Materials Project

description: Na2SeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Se4+ atom to form distorted ONa3Se trigonal pyramids that share corners with two equivalent ONa5Se octahedra, corners with two equivalent ONa3Se trigonal pyramids, and edges with three equivalent ONa5Se octahedra. The corner-sharing octahedra tilt angles range from 82–87°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Se4+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Se4+ atom to form distorted ONa5Se octahedra that share corners with four equivalent ONa5Se octahedra, corners with two equivalent ONa3Se trigonal pyramids, edges with two equivalent ONa5Se octahedra, and edges with three equivalent ONa3Se trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–16°.