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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScHO2 by Materials Project

ScOOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two ScOOH sheets oriented in the (0, 1, 0) direction. Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sc–O bond distances ranging from 2.09–2.17 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sc3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScHO2 by Materials Project

ScOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Sc–H bond length is 2.26 Å. There are a spread of Sc–O bond distances ranging from 2.00–2.20 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Sc–H bond length is 2.25 Å. There are a spread of Sc–O bond distances ranging from 1.94–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two Sc3+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.40 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 (1.05 Å) and one longer (1.48 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sc3+ and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScHO2 by Materials Project

ScOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Sc–O bond distances ranging from 2.07–2.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sc3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScHO2 by Materials Project

ScOOH crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form edge-sharing ScO6 octahedra. All Sc–O bond lengths are 2.14 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Sc3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScHO2 by Materials Project

ScOOH crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form edge-sharing ScO6 octahedra. All Sc–O bond lengths are 2.14 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Sc3+ and one H1+ atom.

36 MATERIALS SCIENCE↗