cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733931
title: Materials Data on KEu2Cl5 by Materials Project

description: KEu2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.57 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.97–3.12 Å. In the second Eu2+ site, Eu2+ is bonded to seven Cl1- atoms to form distorted edge-sharing EuCl7 pentagonal bipyramids. There are a spread of Eu–Cl bond distances ranging from 2.86–3.03 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Eu2+ atoms to form distorted ClK2Eu2 trigonal pyramids that share corners with six ClK2Eu3 square pyramids, corners with four equivalent ClEu4 tetrahedra, corners with two equivalent ClK2Eu2 trigonal pyramids, edges with three ClK2Eu3 square pyramids, and an edgeedge with one ClK2Eu2 trigonal pyramid. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Eu2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent K1+ and three Eu2+ atoms to form distorted ClK2Eu3 square pyramids that share corners with eight ClK2Eu3 square pyramids, corners with two equivalent ClEu4 tetrahedra, corners with two equivalent ClK2Eu2 trigonal pyramids, an edgeedge with one ClK2Eu3 square pyramid, edges with two equivalent ClEu4 tetrahedra, edges with two equivalent ClK2Eu2 trigonal pyramids, and a faceface with one ClK2Eu3 square pyramid. In the fourth Cl1- site, Cl1- is bonded to two equivalent K1+ and three Eu2+ atoms to form distorted ClK2Eu3 square pyramids that share corners with four equivalent ClK2Eu3 square pyramids, corners with four equivalent ClEu4 tetrahedra, corners with four equivalent ClK2Eu2 trigonal pyramids, edges with three ClK2Eu3 square pyramids, an edgeedge with one ClEu4 tetrahedra, an edgeedge with one ClK2Eu2 trigonal pyramid, and a faceface with one ClK2Eu3 square pyramid. In the fifth Cl1- site, Cl1- is bonded to four Eu2+ atoms to form distorted ClEu4 tetrahedra that share corners with six ClK2Eu3 square pyramids, corners with two equivalent ClEu4 tetrahedra, corners with four equivalent ClK2Eu2 trigonal pyramids, edges with three ClK2Eu3 square pyramids, and an edgeedge with one ClEu4 tetrahedra.
DOI: 10.17188/1733932
title: Materials Data on Ba2TaInO6 by Materials Project

description: Ba2InTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 2.97 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.01 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.19 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ta5+, and one In3+ atom.
DOI: 10.17188/1733933
title: Materials Data on Na2FeO2 by Materials Project

description: Na2FeO2 is Ilmenite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are two shorter (2.35 Å) and two longer (2.37 Å) Na–O bond lengths. Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Na1+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing ONa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.
DOI: 10.17188/1733934
title: Materials Data on DyMgSe3 by Materials Project

description: MgDySe3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Se+1.67- atoms to form MgSe6 octahedra that share corners with nine equivalent DySe6 octahedra, edges with three equivalent MgSe6 octahedra, and a faceface with one DySe6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are three shorter (2.71 Å) and three longer (2.77 Å) Mg–Se bond lengths. Dy3+ is bonded to six equivalent Se+1.67- atoms to form DySe6 octahedra that share corners with nine equivalent MgSe6 octahedra, edges with three equivalent DySe6 octahedra, and a faceface with one MgSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are three shorter (2.84 Å) and three longer (2.87 Å) Dy–Se bond lengths. Se+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Dy3+ atoms.
DOI: 10.17188/1733935
title: Materials Data on Mn8Fe3N8 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: 10.5281/zenodo.4495100
title: Higher-Mode Contact Resonance Operation of a High-Aspect- Ratio Piezoresistive Cantilever Microprobe (Data)

description: Raw data, Ansys Workbench Projects and figures used for the article "Higher-Mode Contact Resonance Operation of a High-Aspect- Ratio Piezoresistive Cantilever Microprobe", published in the proceedings of SMSI 2020, which did not take place because of Covid-19 virus pandemic. The data can be opened by a text editor<br> Ansys projects are compressed using 7-Zip and can be opened by Ansys Workbench.
description: This project has received funding from the EMPIR program co-financed by the Participating States and from the European Union's Horizon 2020 research and innovation program under no. 17IND05 MicroProbes.
DOI: 10.17188/1733937
title: Materials Data on In2IrRh by Materials Project

description: IrRhIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two IrRhIn2 ribbons oriented in the (0, 1, 0) direction. Ir is bonded in a linear geometry to two equivalent In atoms. Both Ir–In bond lengths are 2.57 Å. Rh is bonded in a linear geometry to two equivalent In atoms. Both Rh–In bond lengths are 2.58 Å. In is bonded in a linear geometry to one Ir and one Rh atom.
DOI: 10.17188/1733938
title: Materials Data on In2AgS3Cl by Materials Project

description: AgIn2S3Cl is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to three equivalent S2- and one Cl1- atom to form AgS3Cl trigonal pyramids that share corners with twelve InS6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. All Ag–S bond lengths are 2.50 Å. The Ag–Cl bond length is 3.03 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent AgS3Cl trigonal pyramids and edges with six equivalent InS4Cl2 octahedra. All In–S bond lengths are 2.67 Å. In the second In3+ site, In3+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form InS4Cl2 octahedra that share corners with six equivalent AgS3Cl trigonal pyramids and edges with six InS6 octahedra. All In–S bond lengths are 2.60 Å. Both In–Cl bond lengths are 2.80 Å. S2- is bonded to one Ag1+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SIn3Ag tetrahedra. Cl1- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.
DOI: 10.5281/zenodo.4495099
title: Higher-Mode Contact Resonance Operation of a High-Aspect- Ratio Piezoresistive Cantilever Microprobe (Data)

description: Raw data, Ansys Workbench Projects and figures used for the article "Higher-Mode Contact Resonance Operation of a High-Aspect- Ratio Piezoresistive Cantilever Microprobe", published in the proceedings of SMSI 2020, which did not take place because of Covid-19 virus pandemic. The data can be opened by a text editor<br> Ansys projects are compressed using 7-Zip and can be opened by Ansys Workbench.
description: This project has received funding from the EMPIR program co-financed by the Participating States and from the European Union's Horizon 2020 research and innovation program under no. 17IND05 MicroProbes.
DOI: 10.25318/1410037801-eng
title: Labour force characteristics, three-month moving average, unadjusted for seasonality

description: Number of persons in the labour force (employment and unemployment) and not in the labour force, unemployment rate, participation rate, and employment rate, by census metropolitan area, sex and age group, last 5 months.
DOI: 10.17188/1733939
title: Materials Data on NdRe2 by Materials Project

description: NdRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve Re atoms. There are three shorter (3.21 Å) and nine longer (3.24 Å) Nd–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Nd and six equivalent Re atoms to form a mixture of corner, edge, and face-sharing ReNd6Re6 cuboctahedra. All Re–Re bond lengths are 2.78 Å. In the second Re site, Re is bonded to six equivalent Nd and six Re atoms to form a mixture of corner, edge, and face-sharing ReNd6Re6 cuboctahedra. There are two shorter (2.70 Å) and two longer (2.83 Å) Re–Re bond lengths.
DOI: 10.17188/1733940
title: Materials Data on BaTl3Au by Materials Project

description: BaAuTl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to four equivalent Au and twelve Tl atoms. All Ba–Au bond lengths are 3.85 Å. There are a spread of Ba–Tl bond distances ranging from 3.84–4.15 Å. Au is bonded in a 9-coordinate geometry to four equivalent Ba and five Tl atoms. There are one shorter (2.80 Å) and four longer (2.97 Å) Au–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted bent 120 degrees geometry to four equivalent Ba and two equivalent Au atoms. In the second Tl site, Tl is bonded in a single-bond geometry to four equivalent Ba and one Au atom.
DOI: 10.17188/1733941
title: Materials Data on UP4 by Materials Project

description: U(P)4 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of two p2 molecules and one uranium molecule.
DOI: 10.17188/1733942
title: Materials Data on RbInBr4 by Materials Project

description: RbInBr4 is Zircon-like structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.61–3.65 Å. In3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) In–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one In3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one In3+ atom.
DOI: 10.17188/1733944
title: Materials Data on Sr2NiTeO6 by Materials Project

description: Sr2NiTeO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.11 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are four shorter (2.08 Å) and two longer (2.11 Å) Ni–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ni4+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr4NiTe octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Ni4+, and one Te4+ atom.
DOI: 10.17188/1733945
title: Materials Data on LiHoF2 by Materials Project

description: LiHoF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent F atoms. All Li–F bond lengths are 2.45 Å. Ho is bonded to six equivalent F atoms to form distorted edge-sharing HoF6 octahedra. There are two shorter (2.34 Å) and four longer (2.38 Å) Ho–F bond lengths. F is bonded in a 5-coordinate geometry to two equivalent Li and three equivalent Ho atoms.
DOI: 10.17188/1733946
title: Materials Data on SrV2ZnO7 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: 10.17188/1733947
title: Materials Data on Dy(MnAl2)4 by Materials Project

description: Dy(MnAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to eight equivalent Mn and twelve Al atoms. All Dy–Mn bond lengths are 3.36 Å. There are four shorter (2.95 Å) and eight longer (3.24 Å) Dy–Al bond lengths. Mn is bonded to two equivalent Dy, two equivalent Mn, and eight Al atoms to form a mixture of distorted edge, corner, and face-sharing MnDy2Mn2Al8 cuboctahedra. Both Mn–Mn bond lengths are 2.58 Å. There are four shorter (2.56 Å) and four longer (2.66 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Dy, four equivalent Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.88 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, four equivalent Mn, and six Al atoms. Both Al–Al bond lengths are 2.79 Å.
DOI: 10.17188/1733948
title: Materials Data on Ba4Ta10FeO30 by Materials Project

description: Ba4Ta10FeO30 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.73 Å) and four longer (2.86 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.27 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.94 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–37°. There are a spread of Ta–O bond distances ranging from 1.94–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–42°. There are a spread of Ta–O bond distances ranging from 1.96–2.08 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–34°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ta–O bond length. Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.23 Å) and two longer (2.30 Å) Fe–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Ta5+, and one Fe2+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ba2+ and two equivalent Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1733949
title: Materials Data on Mn6O7F5 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: 10.17188/1733950
title: Materials Data on Rb2ScAuBr6 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: 10.17188/1733951
title: Materials Data on Np2Co17 by Materials Project

description: Np2Co17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Np–Co bond distances ranging from 2.80–3.16 Å. In the second Np site, Np is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Np–Co bond distances ranging from 2.75–3.05 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Np and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.67 Å. In the second Co site, Co is bonded to two equivalent Np and ten Co atoms to form CoNp2Co10 cuboctahedra that share corners with fourteen CoNp2Co10 cuboctahedra, edges with six CoNp3Co9 cuboctahedra, and faces with ten CoNp2Co10 cuboctahedra. There are four shorter (2.35 Å) and four longer (2.36 Å) Co–Co bond lengths. In the third Co site, Co is bonded to two equivalent Np and ten Co atoms to form CoNp2Co10 cuboctahedra that share corners with fourteen CoNp2Co10 cuboctahedra, edges with six CoNp3Co9 cuboctahedra, and faces with ten CoNp2Co10 cuboctahedra. There are four shorter (2.35 Å) and four longer (2.36 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two Np and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.28–2.51 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two Np and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.28–2.51 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Np and ten Co atoms. There are two shorter (2.41 Å) and two longer (2.46 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to three Np and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoNp3Co9 cuboctahedra. Both Co–Co bond lengths are 2.34 Å. In the eighth Co site, Co is bonded to three Np and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoNp3Co9 cuboctahedra.
DOI: 10.17188/1733952
title: Materials Data on Li4Ni3O3F4 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: 10.17188/1733953
title: Materials Data on HfCrCuS4 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: 10.17188/1733954
title: Materials Data on Ca6Br2N3Cl by Materials Project

description: Ca6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing CaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.46 Å. All Ca–Cl bond lengths are 3.00 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing CaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.46 Å. All Ca–Br bond lengths are 3.09 Å. In the third Ca2+ site, Ca2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing CaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.46 Å. All Ca–Br bond lengths are 3.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ca2+ atoms to form NCa6 octahedra that share corners with three equivalent ClCa6 octahedra, edges with three equivalent ClCa6 octahedra, and edges with six equivalent NCa6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second N3- site, N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Ca2+ atoms. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted ClCa6 octahedra that share corners with six equivalent NCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent ClCa6 octahedra. The corner-sharing octahedral tilt angles are 15°.
DOI: 10.17188/1733956
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