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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2Co(ClO)2 by Materials Project

Sr2CoO2Cl2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four O2- and five equivalent Cl1- atoms. There are two shorter (2.58 Å) and two longer (2.67 Å) Sr–O bond lengths. There are four shorter (3.13 Å) and one longer (3.30 Å) Sr–Cl bond lengths. Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted corner-sharing CoCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and two longer (2.13 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Co6Cl4O15 by Materials Project

Sr8Co6O15Cl4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four O2- and five equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.59 Å. There are a spread of Sr–Cl bond distances ranging from 2.99–3.34 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- and one Cl1- atom to form corner-sharing CoClO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. The Co–Cl bond length is 3.02 Å. In the second Co3+ site, Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There is three shorter (1.86 Å) and two longer (1.95 Å) Co–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a distorted octahedral geometry to four Sr2+ and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Co3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Co3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Co3+ atoms. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Co2(ClO2)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Co2Cl2O5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Co(ClO)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Co2(ClO2)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Co2(ClO2)2 by Materials Project

Sr3Co2(O2Cl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.60 Å. There are four shorter (3.10 Å) and one longer (3.42 Å) Sr–Cl bond lengths. Co2+ is bonded to four equivalent O2- and one Cl1- atom to form corner-sharing CoClO4 square pyramids. All Co–O bond lengths are 2.04 Å. The Co–Cl bond length is 2.65 Å. O2- is bonded to four Sr2+ and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CoClO3 by Materials Project

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

36 MATERIALS SCIENCE↗