cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687896
title: Materials Data on Pa2Rh2O5 by Materials Project

description: Pa2Rh2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Pa–O bond lengths are 2.60 Å. In the second Pa site, Pa is bonded to twelve O atoms to form PaO12 cuboctahedra that share corners with four equivalent PaO12 cuboctahedra, faces with four equivalent PaO12 cuboctahedra, and faces with eight equivalent RhO5 square pyramids. There are eight shorter (2.70 Å) and four longer (2.85 Å) Pa–O bond lengths. Rh is bonded to five O atoms to form distorted RhO5 square pyramids that share corners with five equivalent RhO5 square pyramids and faces with four equivalent PaO12 cuboctahedra. There are four shorter (2.04 Å) and one longer (2.13 Å) Rh–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four Pa and two equivalent Rh atoms to form a mixture of distorted face, edge, and corner-sharing OPa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O site, O is bonded to four equivalent Pa and two equivalent Rh atoms to form a mixture of distorted face, edge, and corner-sharing OPa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1687897
title: Materials Data on Ba4Mg5Sn7 by Materials Project

description: Ba4Mg5Sn7 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ba4Mg5Sn7 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 2-coordinate geometry to one Mg and one Sn atom. The Ba–Mg bond length is 3.49 Å. The Ba–Sn bond length is 3.24 Å. In the second Ba site, Ba is bonded in a distorted linear geometry to two Sn atoms. There are one shorter (3.33 Å) and one longer (3.35 Å) Ba–Sn bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a linear geometry to two Sn atoms. There are one shorter (2.79 Å) and one longer (2.82 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a linear geometry to two Sn atoms. Both Mg–Sn bond lengths are 2.90 Å. In the third Mg site, Mg is bonded in a distorted linear geometry to one Ba and one Sn atom. The Mg–Sn bond length is 2.80 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a linear geometry to one Ba and one Mg atom. The Sn–Ba bond length is 3.35 Å. In the second Sn site, Sn is bonded in a linear geometry to one Ba and one Mg atom. In the third Sn site, Sn is bonded in a linear geometry to one Ba and one Mg atom. In the fourth Sn site, Sn is bonded in a linear geometry to one Ba and one Mg atom. The Sn–Ba bond length is 3.33 Å. In the fifth Sn site, Sn is bonded in a linear geometry to one Ba and one Mg atom. The Sn–Mg bond length is 2.82 Å. In the sixth Sn site, Sn is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1687898
title: Materials Data on ErLuHg2 by Materials Project

description: LuErHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Lu–Hg bond lengths are 3.18 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Er–Hg bond lengths are 3.18 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Er atoms.
DOI: 10.17188/1687899
title: Materials Data on Li3SbCl6 by Materials Project

description: (Li)2LiSbCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one LiSbCl6 framework. In the LiSbCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent SbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.51 Å. Sb3+ is bonded to six equivalent Cl1- atoms to form SbCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Cl bond lengths are 2.63 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Sb3+ atom.
DOI: 10.17188/1687900
title: Materials Data on Ac3Eu by Materials Project

description: Ac3Eu is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Eu atoms to form AcAc8Eu4 cuboctahedra that share corners with four equivalent EuAc12 cuboctahedra, corners with fourteen equivalent AcAc8Eu4 cuboctahedra, edges with six equivalent EuAc12 cuboctahedra, edges with twelve equivalent AcAc8Eu4 cuboctahedra, faces with four equivalent EuAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Eu4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 4.03–4.09 Å. There are two shorter (4.04 Å) and two longer (4.08 Å) Ac–Eu bond lengths. Eu is bonded to twelve equivalent Ac atoms to form EuAc12 cuboctahedra that share corners with six equivalent EuAc12 cuboctahedra, corners with twelve equivalent AcAc8Eu4 cuboctahedra, edges with eighteen equivalent AcAc8Eu4 cuboctahedra, faces with eight equivalent EuAc12 cuboctahedra, and faces with twelve equivalent AcAc8Eu4 cuboctahedra.
DOI: 10.17188/1687901
title: Materials Data on GePb3 by Materials Project

description: Pb3Ge crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded to eight Pb and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing PbGe4Pb8 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.47 Å) Pb–Pb bond lengths. All Pb–Ge bond lengths are 3.47 Å. In the second Pb site, Pb is bonded to eight equivalent Pb and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing PbGe4Pb8 cuboctahedra. All Pb–Ge bond lengths are 3.45 Å. Ge is bonded in a 12-coordinate geometry to twelve Pb atoms.
DOI: 10.17188/1687902
title: Materials Data on Mn3CuO8 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: 10.17188/1687903
title: Materials Data on Sn(NCl3)2 by Materials Project

description: N2SnCl6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four SnCl6 clusters. In each SnCl6 cluster, Sn4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Sn–Cl bond lengths are 2.45 Å. Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1687904
title: Materials Data on Tm2InAu2 by Materials Project

description: Tm2Au2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.91 Å) and four longer (3.01 Å) Tm–Au bond lengths. All Tm–In bond lengths are 3.47 Å. Au is bonded in a 9-coordinate geometry to six equivalent Tm and two equivalent In atoms. Both Au–In bond lengths are 3.13 Å. In is bonded to eight equivalent Tm and four equivalent Au atoms to form a mixture of distorted corner and face-sharing InTm8Au4 cuboctahedra.
DOI: 10.17188/1687905
title: Materials Data on Li3Cr(Si2O5)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: 10.17188/1687906
title: Materials Data on Li9TiMn3(PO4)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: 10.17188/1687908
title: Materials Data on Li3Fe(NiO2)4 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: 10.17188/1687909
title: Materials Data on Ti4Fe2O 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: 10.17188/1687910
title: Materials Data on Rb2TiHgF6 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: 10.17188/1687911
title: Materials Data on ZnC5O8 by Materials Project

description: Zn(CO2)3(CO)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules and eight Zn(CO2)3 clusters. In each Zn(CO2)3 cluster, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.70 Å. There are three inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the second C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one C+2.80+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.23 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one O2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one C+2.80+ atom.
DOI: 10.17188/1687912
title: Materials Data on SrLaNd(CuO3)2 by Materials Project

description: LaNdSrCu2O6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.82 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.52 Å) Nd–O bond lengths. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.81 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.33 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.21 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one La3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSrLa4Cu octahedra. The corner-sharing octahedral tilt angles are 14°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Nd3+, two equivalent La3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1687913
title: Materials Data on Sm4Mo4O11 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: 10.17188/1687914
title: Materials Data on MgAl2SiO7 by Materials Project

description: MgAl2SiO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–1.99 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.07 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.97 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded to two equivalent Mg, one Al, and one Si atom to form a mixture of distorted corner and edge-sharing OMg2AlSi tetrahedra. In the second O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Al atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Al atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Al atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom.
DOI: 10.17188/1687915
title: Materials Data on Cr3B4Mo3 by Materials Project

description: Mo3Cr3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Mo–B bond distances ranging from 2.31–2.44 Å. In the second Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.32 Å) and two longer (2.37 Å) Mo–B bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.27 Å) and two longer (2.33 Å) Cr–B bond lengths. In the second Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Cr–B bond distances ranging from 2.24–2.35 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Mo2+, six Cr2+, and one B3- atom. The B–B bond length is 1.82 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four Mo2+, four equivalent Cr2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four Mo2+, four Cr2+, and one B3- atom. The B–B bond length is 1.92 Å.
DOI: 10.17188/1687916
title: Materials Data on HoPaRu2 by Materials Project

description: PaHoRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Pa–Ru bond lengths are 2.96 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ho–Ru bond lengths are 2.96 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Ho atoms.
DOI: 10.17188/1687917
title: Materials Data on Li2CoP2O7 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: 10.17188/1687919
title: Materials Data on Zr4CuS8 by Materials Project

description: Zr4CuS8 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr+3.75+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent ZrS6 octahedra. There are three shorter (2.56 Å) and three longer (2.62 Å) Zr–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent ZrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Zr+3.75+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Zr+3.75+ atoms.
DOI: 10.17188/1687920
title: Materials Data on Pr2USe5 by Materials Project

description: UPr2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven Se2- atoms to form distorted edge-sharing USe7 pentagonal bipyramids. There are a spread of U–Se bond distances ranging from 2.80–3.02 Å. Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.06–3.21 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent U4+ and two equivalent Pr3+ atoms. In the second Se2- site, Se2- is bonded to one U4+ and four equivalent Pr3+ atoms to form a mixture of distorted edge and corner-sharing SePr4U trigonal bipyramids. In the third Se2- site, Se2- is bonded to one U4+ and four equivalent Pr3+ atoms to form a mixture of edge, face, and corner-sharing SePr4U square pyramids. In the fourth Se2- site, Se2- is bonded to one U4+ and four equivalent Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SePr4U square pyramids.
DOI: 10.17188/1687921
title: Materials Data on YbEuPd2 by Materials Project

description: YbEuPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Yb–Pd bond lengths are 3.08 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Eu–Pd bond lengths are 3.08 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Eu atoms.
DOI: 10.17188/1687922
title: Materials Data on ErPRu2C by Materials Project

description: ErRu2CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to four equivalent C4- and three equivalent P3- atoms. All Er–C bond lengths are 2.62 Å. There are one shorter (3.07 Å) and two longer (3.11 Å) Er–P bond lengths. Ru2+ is bonded in a distorted single-bond geometry to one C4- and three equivalent P3- atoms. The Ru–C bond length is 1.86 Å. There are one shorter (2.41 Å) and two longer (2.45 Å) Ru–P bond lengths. C4- is bonded to four equivalent Er3+ and two equivalent Ru2+ atoms to form a mixture of edge and corner-sharing CEr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 21°. P3- is bonded in a 9-coordinate geometry to three equivalent Er3+ and six equivalent Ru2+ atoms.
DOI: 10.17188/1687923
title: Materials Data on Dy3Ge13Os4 by Materials Project

description: Dy3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Dy–Os bond lengths are 3.21 Å. There are eight shorter (3.20 Å) and four longer (3.25 Å) Dy–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ge atoms. All Os–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Dy, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 3.01 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1687924
title: Materials Data on Rb2Fe2(SO4)3 by Materials Project

description: Rb2Fe2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.52 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.16 Å. S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–48°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe3+, and one S+5.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Fe3+, and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Fe3+, and one S+5.33+ atom.
DOI: 10.17188/1687925
title: Materials Data on Li2CoNiO4 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