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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErH3(SO4)3 by Materials Project

ErH3(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two ErH3(SO4)3 sheets oriented in the (0, 0, 1) direction. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.40 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.58 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.59 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.46 Å) and one longer (1.58 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErH3(SO4)3 by Materials Project

ErH3(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.63 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErH3 by Materials Project

ErH3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er3+ is bonded in a 2-coordinate geometry to fourteen H1- atoms. There are a spread of Er–H bond distances ranging from 2.09–2.54 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Er3+ atoms to form HEr6 octahedra that share corners with twelve equivalent HEr6 octahedra, corners with eighteen equivalent HEr4 tetrahedra, edges with six equivalent HEr6 octahedra, edges with six equivalent HEr4 tetrahedra, faces with two equivalent HEr6 octahedra, and faces with six equivalent HEr4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second H1- site, H1- is bonded to four equivalent Er3+ atoms to form HEr4 tetrahedra that share corners with nine equivalent HEr6 octahedra, corners with nineteen equivalent HEr4 tetrahedra, edges with three equivalent HEr6 octahedra, edges with three equivalent HEr4 tetrahedra, faces with three equivalent HEr6 octahedra, and a faceface with one HEr4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErH3 by Materials Project

ErH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Er3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Er–H bond distances ranging from 2.11–2.47 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Er3+ atoms. In the second H1- site, H1- is bonded to four equivalent Er3+ atoms to form a mixture of distorted corner, edge, and face-sharing HEr4 tetrahedra. In the third H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗