cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685329
title: Materials Data on ZnW2SO3 by Materials Project

description: WW3Zn2(SO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two tungsten molecules and one W3Zn2(SO3)2 framework. In the W3Zn2(SO3)2 framework, there are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.20 Å. In the second W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.19 Å. In the third W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.21 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 2.69 Å. In the second Zn2+ site, Zn2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 2.68 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.11 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.62 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one W3+, one Zn2+, and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one W3+, one Zn2+, and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one S2- atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one W3+, one Zn2+, and one S2- atom.
DOI: 10.17188/1685331
title: Materials Data on CeSiAs3 by Materials Project

description: CeSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Ce–As bond distances ranging from 3.05–3.17 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.13 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.36–2.39 Å. In the second Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.36–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a rectangular see-saw-like geometry to one Ce3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a rectangular see-saw-like geometry to one Ce3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four Ce3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing AsCe4Si trigonal bipyramids. In the fourth As+2.33- site, As+2.33- is bonded to four Ce3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing AsCe4Si trigonal bipyramids. In the fifth As+2.33- site, As+2.33- is bonded in a 7-coordinate geometry to four Ce3+ and three equivalent As+2.33- atoms. There are a spread of As–As bond distances ranging from 2.74–3.05 Å. In the sixth As+2.33- site, As+2.33- is bonded in a 4-coordinate geometry to four Ce3+ and three equivalent As+2.33- atoms.
DOI: 10.17188/1685332
title: Materials Data on Li2Fe3SnO8 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: 10.17188/1685335
title: Materials Data on ZnFe(Mo3S4)4 by Materials Project

description: FeZn(Mo3S4)4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.52 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.50 Å. Fe2+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.26 Å) and six longer (3.18 Å) Fe–S bond lengths. Zn2+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.28 Å) and six longer (3.20 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Zn2+ atom.
DOI: 10.17188/1685336
title: Materials Data on Sr(B2Pt3)2 by Materials Project

description: Sr(Pt3B2)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent Pt+1.33- atoms to form edge-sharing SrPt12 cuboctahedra. All Sr–Pt bond lengths are 3.36 Å. Pt+1.33- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and four B+1.50+ atoms. There are a spread of Pt–B bond distances ranging from 2.18–2.35 Å. There are two inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six equivalent Pt+1.33- atoms. In the second B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six equivalent Pt+1.33- atoms.
DOI: 10.17188/1685337
title: Materials Data on Al2O3 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: 10.17188/1685338
title: Materials Data on Li5Ni2(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1685339
title: Materials Data on MnCoPt2 by Materials Project

description: MnCoPt2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Pt2- atoms. All Mn–Pt bond lengths are 2.72 Å. Co2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Co–Pt bond lengths are 2.64 Å. Pt2- is bonded to four equivalent Mn2+ and four equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing PtMn4Co4 cuboctahedra.
DOI: 10.17188/1685341
title: Materials Data on GdMoClO4 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: 10.17188/1685343
title: Materials Data on Gd(SiNi5)2 by Materials Project

description: GdNi10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Gd–Ni bond distances ranging from 2.76–3.09 Å. All Gd–Si bond lengths are 3.12 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Gd, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.36–2.91 Å. Both Ni–Si bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to one Gd, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.66 Å. Both Ni–Si bond lengths are 2.40 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Gd, eight Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.41 Å. Both Ni–Si bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to two equivalent Gd, eight Ni, and two equivalent Si atoms to form NiGd2Si2Ni8 cuboctahedra that share corners with four equivalent SiGd2Ni10 cuboctahedra, corners with ten equivalent NiGd2Si2Ni8 cuboctahedra, edges with two equivalent SiGd2Ni10 cuboctahedra, edges with four equivalent NiGd2Si2Ni8 cuboctahedra, faces with four equivalent SiGd2Ni10 cuboctahedra, and faces with six equivalent NiGd2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.37 Å. Both Ni–Si bond lengths are 2.31 Å. Si is bonded to two equivalent Gd and ten Ni atoms to form SiGd2Ni10 cuboctahedra that share corners with six equivalent SiGd2Ni10 cuboctahedra, corners with eight equivalent NiGd2Si2Ni8 cuboctahedra, edges with three equivalent SiGd2Ni10 cuboctahedra, edges with four equivalent NiGd2Si2Ni8 cuboctahedra, a faceface with one SiGd2Ni10 cuboctahedra, and faces with eight equivalent NiGd2Si2Ni8 cuboctahedra.
DOI: 10.15161/oar.it/73441
title: CovidStat project data

description: This record contains the daily updated data of the CovidStat project. CovidStat is a project carried out by the CovidStat Working Group at INFN, whose creation was promoted within the Italian National Institute of Nuclear Physics with the aim of making a statistical analysis of the data provided daily by the Civil Protection on the spread of the pandemic in Italy. CovidStat data can interactively be browsed at https://covid19.infn.it.
description: The software to process this Root TTree is in the related identifier. Be sure to use the right corresponding version, based on the data in which Root TTree was generated.
DOI: 10.17188/1685344
title: Materials Data on K2HS2NO6 by Materials Project

description: (KSO3)2NH is alpha carbon monoxide-like structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two ammonia molecules and two KSO3 clusters. In each KSO3 cluster, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.73 Å) and one longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) K–O bond lengths. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1685345
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share corners with three equivalent SiSi4 tetrahedra and corners with two equivalent SiMg2Si3 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.67–3.23 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.17 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.96 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.16 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.37 Å) and two longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.35 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to two Mg and three Si atoms to form distorted SiMg2Si3 trigonal bipyramids that share corners with two equivalent MgSi5 tetrahedra and corners with two equivalent SiSi4 tetrahedra. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the sixth Si site, Si is bonded to four Si atoms to form distorted SiSi4 tetrahedra that share corners with three equivalent MgSi5 tetrahedra and corners with two equivalent SiMg2Si3 trigonal bipyramids. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.38 Å. In the eighth Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms.
DOI: 10.17188/1685346
title: Materials Data on CrCo3O8 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: 10.17188/1685347
title: Materials Data on La2AgAu by Materials Project

description: La2AuAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2AuAg ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Au and one Ag atom. The La–Au bond length is 2.71 Å. The La–Ag bond length is 2.85 Å. Au is bonded in a linear geometry to two equivalent La atoms. Ag is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1685348
title: Materials Data on TiVO4 by Materials Project

description: VTiO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent VO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+ and two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one V4+ atom.
DOI: 10.17188/1685349
title: Materials Data on PrTl(WO4)2 by Materials Project

description: PrTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 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 1.83–2.19 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.21 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 Pr3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, one W6+, and one Tl1+ atom.
DOI: 10.17188/1685350
title: Materials Data on Mn6PbO12 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: 10.17188/1685351
title: Materials Data on HfCrAgS4 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: 10.17188/1685353
title: Materials Data on K3NaBe2F8 by Materials Project

description: K3NaBe2F8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.56–3.07 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share edges with six equivalent KF12 cuboctahedra, edges with six equivalent BeF4 tetrahedra, and faces with two equivalent NaF6 octahedra. There are six shorter (2.91 Å) and six longer (3.28 Å) K–F bond lengths. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent BeF4 tetrahedra and faces with two equivalent KF12 cuboctahedra. All Na–F bond lengths are 2.28 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with three equivalent NaF6 octahedra and edges with three equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.52 Å) and three longer (1.58 Å) Be–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Be2+ atom.
DOI: 10.17188/1685354
title: Materials Data on RbHo(MoO4)2 by Materials Project

description: RbHo(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.08 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.58 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ho3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one Mo6+ atom.
DOI: 10.17188/1685355
title: Materials Data on Li2FeSiO4 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: 10.17188/1685356
title: Materials Data on Cr2FeO4 by Materials Project

description: FeCr2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent CrO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. Fe2+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. All Fe–O bond lengths are 2.04 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Fe2+ atom.
DOI: 10.17188/1685357
title: Materials Data on NaFeSO4F by Materials Project

description: NaFeSO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.45–2.90 Å. The Na–F bond length is 2.20 Å. Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.20 Å) and two longer (2.22 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Fe2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one S6+ atom. F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1685358
title: Materials Data on LiMnCo3O8 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