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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Gd(SO4)3 by Materials Project

Gd(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Gd(SO4)3 sheets oriented in the (0, 0, 1) direction. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.44 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Gd and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the tenth O site, O is bonded in a linear geometry to one Gd and one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Gd2(SO4)3 by Materials Project

Gd2(SO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.74 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.21–2.87 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.58 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.57 Å. In the third S6+ site, S6+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.44 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 Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Gd3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and one O2- atom. The O–O bond length is 1.48 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one O2- atom. The O–O bond length is 1.46 Å. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Gd2(SO4)3 by Materials Project

Gd2(SO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.81 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.18–2.58 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.58 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.58 Å. In the third S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Gd3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one O2- atom. The O–O bond length is 1.25 Å. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdB(SO4)3 by Materials Project

GdB(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.54 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2ZnTe2(SO7)2 by Materials Project

Gd2ZnTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.59 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.17 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Zn2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one Zn2+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Gd2CuTe2(SO7)2 by Materials Project

Gd2CuTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.56 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.34 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.94 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one Cu2+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2CoTe2(SO7)2 by Materials Project

Gd2CoTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.59 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.13 Å) Co–O bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is three shorter (1.48 Å) and one longer (1.51 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+, one Co2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one Co2+, and one Te4+ atom.

36 MATERIALS SCIENCE↗