cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729423
title: Materials Data on Cs3B12AsF18 by Materials Project

description: Cs3(AsF6)(B12F12) crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.12–3.33 Å. There are two inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.39 Å. In the second B+1.50+ site, B+1.50+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. As3- is bonded in an octahedral geometry to six equivalent F1- atoms. All As–F bond lengths are 1.78 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one B+1.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B+1.50+ atom.
DOI: 10.17188/1729424
title: Materials Data on La2AgAs3 by Materials Project

description: (LaAs)2AgAs crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one arsenic molecule, two lanthanum arsenide molecules, and one silver molecule.
DOI: 10.17188/1729425
title: Materials Data on Mn2SnC10(BrO5)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: 10.17188/1729426
title: Materials Data on H9CN9 by Materials Project

description: CN5(NH2)3NH3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six ammonia molecules, two ammonia molecules, and one CN5 cluster. In the CN5 cluster, C4+ is bonded in a trigonal planar geometry to three N+1.44- atoms. There is two shorter (1.35 Å) and one longer (1.39 Å) C–N bond length. There are five inequivalent N+1.44- sites. In the first N+1.44- site, N+1.44- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+1.44- atom. The N–N bond length is 1.28 Å. In the second N+1.44- site, N+1.44- is bonded in a distorted single-bond geometry to one C4+ and one N+1.44- atom. The N–N bond length is 1.33 Å. In the third N+1.44- site, N+1.44- is bonded in a water-like geometry to two N+1.44- atoms. The N–N bond length is 1.34 Å. In the fourth N+1.44- site, N+1.44- is bonded in a water-like geometry to two N+1.44- atoms. The N–N bond length is 1.33 Å. In the fifth N+1.44- site, N+1.44- is bonded in a distorted water-like geometry to one C4+ and one N+1.44- atom.
DOI: 10.17188/1729427
title: Materials Data on Na2FeO3 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: 10.17188/1729428
title: Materials Data on CeSiPd2 by Materials Project

description: CePd2Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to eight equivalent Pd and three equivalent Si atoms. There are a spread of Ce–Pd bond distances ranging from 3.00–3.36 Å. There are a spread of Ce–Si bond distances ranging from 3.02–3.14 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Ce and three equivalent Si atoms. There are two shorter (2.52 Å) and one longer (2.69 Å) Pd–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Pd atoms.
DOI: 10.17188/1729431
title: Materials Data on Sm2Se2F by Materials Project

description: Sm2Se2F crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sm2Se2F cluster. Sm+2.50+ is bonded in a linear geometry to one Se2- and one F1- atom. The Sm–Se bond length is 2.83 Å. The Sm–F bond length is 2.21 Å. Se2- is bonded in a 1-coordinate geometry to one Sm+2.50+ atom. F1- is bonded in a linear geometry to two equivalent Sm+2.50+ atoms.
DOI: 10.17188/1729432
title: Materials Data on RbHg3N(Cl4O)2 by Materials Project

description: RbHg3OCl8NO crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two nitroxyl molecules and one RbHg3OCl8 framework. In the RbHg3OCl8 framework, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.94 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.35–3.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.39–2.84 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.39–3.19 Å. O2- is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.43–3.55 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Hg2+, and two equivalent O2- atoms. In the fifth Cl1- site, Cl1- is bonded to one Rb1+ and four Hg2+ atoms to form distorted edge-sharing ClRbHg4 square pyramids. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hg2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Hg2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Hg2+, and two equivalent O2- atoms.
DOI: 10.17188/1729433
title: Materials Data on NaCoO2 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: 10.17188/1729434
title: Materials Data on DyAsS by Materials Project

description: DyAsS is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 5-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Dy–As bond distances ranging from 3.10–3.17 Å. There are a spread of Dy–S bond distances ranging from 2.80–2.85 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.55–2.90 Å. S2- is bonded to five equivalent Dy3+ atoms to form a mixture of distorted corner and edge-sharing SDy5 trigonal bipyramids.
DOI: 10.17188/1729435
title: Materials Data on Li3Co2NiO6 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: 10.17188/1729436
title: Materials Data on U5PS4 by Materials Project

description: U5PS4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to six S atoms to form a mixture of edge and corner-sharing US6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.73 Å) and three longer (2.74 Å) U–S bond lengths. In the second U site, U is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing US6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–S bond lengths are 2.74 Å. In the third U site, U is bonded to three equivalent P and three equivalent S atoms to form a mixture of edge and corner-sharing UP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.75 Å. All U–S bond lengths are 2.75 Å. P is bonded to six equivalent U atoms to form PU6 octahedra that share corners with six equivalent SU6 octahedra, edges with six equivalent PU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent S sites. In the first S site, S is bonded to six U atoms to form SU6 octahedra that share corners with three equivalent PU6 octahedra, corners with three equivalent SU6 octahedra, edges with three equivalent PU6 octahedra, and edges with nine SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to six U atoms to form a mixture of edge and corner-sharing SU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1729437
title: Materials Data on Dy3TmMn8 by Materials Project

description: TmDy3Mn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tm is bonded in a 9-coordinate geometry to four Dy and twelve Mn atoms. There are one shorter (3.05 Å) and three longer (3.25 Å) Tm–Dy bond lengths. There are a spread of Tm–Mn bond distances ranging from 2.92–3.14 Å. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four Dy and twelve Mn atoms. There are one shorter (3.05 Å) and three longer (3.25 Å) Dy–Dy bond lengths. There are a spread of Dy–Mn bond distances ranging from 2.94–3.14 Å. In the second Dy site, Dy is bonded in a 9-coordinate geometry to one Tm, three equivalent Dy, and twelve Mn atoms. There are a spread of Dy–Mn bond distances ranging from 2.94–3.14 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Tm, one Dy, and twelve Mn atoms. There are a spread of Dy–Mn bond distances ranging from 2.91–3.14 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Tm, four Dy, and six Mn atoms to form a mixture of corner, edge, and face-sharing MnDy4Tm2Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.52–2.69 Å. In the second Mn site, Mn is bonded to one Tm, five Dy, and six Mn atoms to form a mixture of corner, edge, and face-sharing MnDy5TmMn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.53–2.70 Å. In the third Mn site, Mn is bonded to three equivalent Tm, three equivalent Dy, and six Mn atoms to form MnDy3Tm3Mn6 cuboctahedra that share corners with eighteen MnDy4Tm2Mn6 cuboctahedra, edges with six equivalent MnDy3Tm3Mn6 cuboctahedra, and faces with eighteen MnDy4Tm2Mn6 cuboctahedra. In the fourth Mn site, Mn is bonded to six Dy and six Mn atoms to form MnDy6Mn6 cuboctahedra that share corners with eighteen MnDy4Tm2Mn6 cuboctahedra, edges with six equivalent MnDy6Mn6 cuboctahedra, and faces with eighteen MnDy4Tm2Mn6 cuboctahedra.
DOI: 10.17188/1729438
title: Materials Data on NaCoPO4 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: 10.17188/1729439
title: Materials Data on Fe2Si5 by Materials Project

description: Fe2Si5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight Si+0.80- atoms. There are four shorter (2.35 Å) and four longer (2.39 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight Si+0.80- atoms. All Fe–Si bond lengths are 2.37 Å. There are five inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. The Si–Si bond length is 2.38 Å. In the second Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. The Si–Si bond length is 2.33 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. The Si–Si bond length is 2.35 Å. In the fourth Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. In the fifth Si+0.80- site, Si+0.80- is bonded to six Si+0.80- atoms to form a mixture of edge and corner-sharing SiSi6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.68 Å) and one longer (2.78 Å) Si–Si bond lengths.
DOI: 10.17188/1729440
title: Materials Data on LiMn3OF8 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: 10.17188/1729441
title: Materials Data on Sr2PdPt by Materials Project

description: Sr2PtPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2PtPd ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Pt and one Pd atom. The Sr–Pt bond length is 2.70 Å. The Sr–Pd bond length is 2.73 Å. Pt is bonded in a linear geometry to two equivalent Sr atoms. Pd is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1729442
title: Materials Data on CeHo4S7 by Materials Project

description: Ho4CeS7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share a cornercorner with one CeS6 octahedra, corners with two equivalent HoS6 octahedra, corners with six equivalent HoS7 pentagonal bipyramids, edges with five equivalent HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Ho–S bond distances ranging from 2.69–2.81 Å. In the second Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent CeS6 octahedra, corners with six equivalent HoS6 octahedra, an edgeedge with one HoS6 octahedra, edges with three equivalent CeS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Ho–S bond distances ranging from 2.74–2.98 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with two equivalent HoS6 octahedra, corners with four equivalent HoS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, and edges with six equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.77 Å) and four longer (2.82 Å) Ce–S bond lengths. There are four inequivalent S sites. In the first S site, S is bonded to five Ho atoms to form distorted SHo5 trigonal bipyramids that share corners with five equivalent SCeHo3 tetrahedra, corners with four equivalent SCe2Ho3 trigonal bipyramids, an edgeedge with one SCeHo3 tetrahedra, and edges with five SHo5 trigonal bipyramids. In the second S site, S is bonded to three equivalent Ho and two equivalent Ce atoms to form distorted SCe2Ho3 trigonal bipyramids that share corners with four equivalent SCeHo3 tetrahedra, corners with six SHo5 trigonal bipyramids, edges with three equivalent SCeHo3 tetrahedra, and edges with six SHo5 trigonal bipyramids. In the third S site, S is bonded to three Ho and one Ce atom to form distorted SCeHo3 tetrahedra that share corners with three equivalent SCeHo3 tetrahedra, corners with nine SHo5 trigonal bipyramids, and edges with four SHo5 trigonal bipyramids. In the fourth S site, S is bonded in a square co-planar geometry to four equivalent Ho atoms.
DOI: 10.17188/1729444
title: Materials Data on Yb(ZnGa)2 by Materials Project

description: Yb(ZnGa)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Ga atoms. All Yb–Zn bond lengths are 3.44 Å. All Yb–Ga bond lengths are 3.21 Å. Zn is bonded to four equivalent Yb and four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing ZnYb4Ga4 tetrahedra. All Zn–Ga bond lengths are 2.57 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Zn, and one Ga atom. The Ga–Ga bond length is 2.47 Å.
DOI: 10.17188/1729445
title: Materials Data on Na3La by Materials Project

description: Na3La is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent La atoms. All Na–Na bond lengths are 3.62 Å. All Na–La bond lengths are 3.62 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent La atoms. All Na–La bond lengths are 4.18 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Na atoms.
DOI: 10.17188/1729446
title: Materials Data on CsAlVP2(HO5)2 by Materials Project

description: CsVAlP2(HO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.60 Å. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.44 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cs1+, one V4+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one V4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1729447
title: Materials Data on Li2TiFeO4 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: 10.17188/1729448
title: Materials Data on CdFeS2 by Materials Project

description: FeCdS2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.40 Å) Fe–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are three shorter (2.53 Å) and one longer (2.57 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe2+ and one Cd2+ atom to form corner-sharing SCdFe3 tetrahedra. In the second S2- site, S2- is bonded to one Fe2+ and three equivalent Cd2+ atoms to form corner-sharing SCd3Fe tetrahedra.
DOI: 10.17188/1729449
title: Materials Data on RbHSO2 by Materials Project

description: RbHSO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one RbHSO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Rb–H bond lengths are 3.04 Å. There are a spread of Rb–O bond distances ranging from 2.88–3.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.34 Å. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+, one S2+, and one O2- atom. The H–S bond length is 2.11 Å. The H–O bond length is 1.01 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a distorted single-bond geometry to one H1+ atom. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+ and two H1+ atoms.
DOI: 10.17188/1729450
title: Materials Data on NaO2 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