cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678292
title: Materials Data on H18Se3(NO3)4 by Materials Project

description: (NH4)4H2(SeO4)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight ammonium molecules and two H2(SeO4)3 clusters. In each H2(SeO4)3 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1678293
title: Materials Data on UInPt by Materials Project

description: UPtIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Pt and six In atoms. There are four shorter (3.04 Å) and one longer (3.11 Å) U–Pt bond lengths. There are two shorter (3.23 Å) and four longer (3.41 Å) U–In bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Pt and six In atoms. There are a spread of U–Pt bond distances ranging from 3.04–3.08 Å. There are a spread of U–In bond distances ranging from 3.23–3.41 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six U and three In atoms. There are one shorter (2.82 Å) and two longer (2.83 Å) Pt–In bond lengths. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three U and six In atoms. There are two shorter (2.78 Å) and four longer (2.79 Å) Pt–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to six U and four Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to six U and four Pt atoms.
DOI: 10.17188/1678295
title: Materials Data on LiGe2Rh by Materials Project

description: LiRhGe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiRhGe2 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Ge atoms. Both Li–Ge bond lengths are 2.61 Å. Rh is bonded in a linear geometry to two equivalent Ge atoms. Both Rh–Ge bond lengths are 2.29 Å. Ge is bonded in a linear geometry to one Li and one Rh atom.
DOI: 10.17188/1678296
title: Materials Data on Ni3Te2MoO10 by Materials Project

description: MoNi3Te2O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three NiO6 octahedra and corners with two equivalent NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one MoO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent MoO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ni–O bond distances ranging from 2.04–2.10 Å. In the third Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with two NiO6 octahedra, corners with two equivalent MoO4 tetrahedra, and corners with two equivalent NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Ni–O bond distances ranging from 2.00–2.09 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Te–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ni2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mo6+ and two Ni2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two Ni2+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ni2+ and one Te4+ atom.
DOI: 10.17188/1678297
title: Materials Data on Ce3BeCrS7 by Materials Project

description: BeCe3CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.11 Å) Be–S bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.74–3.31 Å. Cr3+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. There are three shorter (2.47 Å) and three longer (2.48 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent Ce3+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to one Be2+ and three equivalent Ce3+ atoms.
DOI: 10.17188/1678298
title: Materials Data on Li2MnVP2(O4F)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: 10.17188/1678299
title: Materials Data on MnAsO4 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: 10.17188/1678300
title: Materials Data on Sr4ZrTi3O12 by Materials Project

description: Sr4ZrTi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.97 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.85 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZrO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.15 Å) Zr–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five TiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (2.01 Å) Ti–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Ti4+ atoms.
DOI: 10.17188/1678301
title: Materials Data on LaCe(SiPd)4 by Materials Project

description: CeLa(PdSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.22 Å. La3+ is bonded to eight equivalent Si4- atoms to form LaSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent LaSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent LaSi8 hexagonal bipyramids. All La–Si bond lengths are 3.23 Å. Pd+2.50+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with four equivalent CeSi8 hexagonal bipyramids, corners with four equivalent LaSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with two equivalent CeSi8 hexagonal bipyramids, edges with two equivalent LaSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Pd–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Pd+2.50+, and one Si4- atom. The Si–Si bond length is 2.34 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Pd+2.50+, and one Si4- atom. The Si–Si bond length is 2.39 Å.
DOI: 10.17188/1678302
title: Materials Data on Er2AlGe3 by Materials Project

description: Er2AlGe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to two equivalent Al and nine Ge atoms. Both Er–Al bond lengths are 3.31 Å. There are a spread of Er–Ge bond distances ranging from 2.96–3.33 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.93–3.04 Å. Al is bonded to two equivalent Er and four Ge atoms to form distorted AlEr2Ge4 tetrahedra that share corners with two equivalent GeEr4Al3 pentagonal bipyramids and edges with four equivalent AlEr2Ge4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.55–2.70 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four Er and three equivalent Al atoms to form distorted GeEr4Al3 pentagonal bipyramids that share corners with two equivalent AlEr2Ge4 tetrahedra and edges with six equivalent GeEr4Al3 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Er and two equivalent Ge atoms. There are one shorter (2.57 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er, one Al, and two equivalent Ge atoms.
DOI: 10.17188/1678303
title: Materials Data on Zr6Co(SnH5)2 by Materials Project

description: Zr6Co(SnH5)2 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Sn and seven H atoms. Both Zr–Sn bond lengths are 3.10 Å. There are a spread of Zr–H bond distances ranging from 2.08–2.18 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Sn and five H atoms. There are two shorter (3.07 Å) and two longer (3.21 Å) Zr–Sn bond lengths. There are a spread of Zr–H bond distances ranging from 2.08–2.15 Å. Co is bonded to five H atoms to form corner-sharing CoH5 trigonal bipyramids. There is three shorter (1.66 Å) and two longer (1.84 Å) Co–H bond length. Sn is bonded in a 10-coordinate geometry to nine Zr and one Sn atom. The Sn–Sn bond length is 3.07 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Co atoms to form HZr3Co2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Co2 trigonal bipyramids, and edges with nine HZr4 tetrahedra. In the second H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Co2 trigonal bipyramid. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with two equivalent HZr3Co2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Co atom to form distorted HZr3Co tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Co2 trigonal bipyramids.
DOI: 10.17188/1678304
title: Materials Data on Li3FeO3 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: 10.17188/1678306
title: Materials Data on Nb2CrB2 by Materials Project

description: Nb2CrB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nb2+ is bonded in a distorted hexagonal planar geometry to six equivalent B3- atoms. There are two shorter (2.40 Å) and four longer (2.42 Å) Nb–B bond lengths. Cr2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Cr–B bond lengths are 2.41 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Nb2+, two equivalent Cr2+, and one B3- atom. The B–B bond length is 1.86 Å.
DOI: 10.17188/1678307
title: Materials Data on Cu(NCl2)2 by Materials Project

description: CuCl4N2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight ammonia molecules and four CuCl4 clusters. In each CuCl4 cluster, Cu2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Cu–Cl bond lengths are 2.15 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1678308
title: Materials Data on Dy2NiSn6 by Materials Project

description: Dy2NiSn6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.19–3.45 Å. Ni is bonded in a body-centered cubic geometry to eight Sn atoms. There are four shorter (2.71 Å) and four longer (2.72 Å) Ni–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Ni, and five Sn atoms. There are one shorter (3.12 Å) and four longer (3.13 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Ni, and four equivalent Sn atoms.
DOI: 10.17188/1678309
title: Materials Data on Li4Ni(PO3)6 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: 10.17188/1678310
title: Materials Data on SrMnSb2 by Materials Project

description: SrMnSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Sr–Sb bond distances ranging from 3.45–3.53 Å. Mn2+ is bonded to four equivalent Sb2- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. There are a spread of Mn–Sb bond distances ranging from 2.72–2.75 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Mn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Sb2- atoms. There are two shorter (2.95 Å) and two longer (3.41 Å) Sb–Sb bond lengths.
DOI: 10.17188/1678311
title: Materials Data on TaCrB4 by Materials Project

description: TaCrB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta3+ is bonded to twelve equivalent B+1.50- atoms to form TaB12 cuboctahedra that share edges with twelve equivalent CrB12 cuboctahedra, faces with two equivalent CrB12 cuboctahedra, and faces with six equivalent TaB12 cuboctahedra. All Ta–B bond lengths are 2.42 Å. Cr3+ is bonded to twelve equivalent B+1.50- atoms to form CrB12 cuboctahedra that share edges with twelve equivalent TaB12 cuboctahedra, faces with two equivalent TaB12 cuboctahedra, and faces with six equivalent CrB12 cuboctahedra. All Cr–B bond lengths are 2.29 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Ta3+, three equivalent Cr3+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.77 Å.
DOI: 10.17188/1678312
title: Materials Data on CsNa2Fe3P4ClO14 by Materials Project

description: CsNa2Fe3P4O14Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to twelve O2- and two equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.65 Å. Both Cs–Cl bond lengths are 3.49 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.68 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Fe–O bond distances ranging from 2.09–2.21 Å. The Fe–Cl bond length is 2.91 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.97 Å) and two longer (2.36 Å) Fe–O bond lengths. There are one shorter (2.52 Å) and one longer (2.78 Å) Fe–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Na1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. Cl1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Fe2+ atoms.
DOI: 10.17188/1678313
title: Materials Data on Li2Cr3CoO8 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