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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cr2HO4 by Materials Project

Cr2HO4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There is two shorter (1.94 Å) and four longer (2.02 Å) Cr–O bond length. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are four shorter (1.97 Å) and two longer (2.04 Å) Cr–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cr+3.50+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3HO8 by Materials Project

HCr3O8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one HCr3O8 sheet oriented in the (1, 0, 1) direction. there are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.94 Å. In the second Cr5+ site, Cr5+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.74–1.94 Å. In the third Cr5+ site, Cr5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–1.97 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.46 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrHO2 by Materials Project

CrOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one H1+ atom to form distorted corner-sharing OCr3H tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cr3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrHO2 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 CrHO2 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 Cr2HO4 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↗