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DOE OSTI2020

Materials Data on Gd4Au2O9 by Materials Project

Gd4Au2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.31–2.53 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.32–2.58 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to three Gd3+ and one Au3+ atom to form distorted OGd3Au trigonal pyramids that share corners with seven OGd4 tetrahedra, corners with eight OGd3Au trigonal pyramids, an edgeedge with one OGd3Au tetrahedra, and edges with two OGd3Au trigonal pyramids. In the third O2- site, O2- is bonded to three Gd3+ and one Au3+ atom to form distorted OGd3Au tetrahedra that share corners with three OGd4 tetrahedra, corners with ten OGd3Au trigonal pyramids, an edgeedge with one OGd4 tetrahedra, and edges with three OGd3Au trigonal pyramids. In the fourth O2- site, O2- is bonded to three Gd3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OGd3Au trigonal pyramids. In the fifth O2- site, O2- is bonded to three Gd3+ and one Au3+ atom to form distorted OGd3Au trigonal pyramids that share corners with six OGd4 tetrahedra, corners with nine OGd3Au trigonal pyramids, an edgeedge with one OGd3Au tetrahedra, and edges with two OGd3Au trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2S3 by Materials Project

Gd2S3 crystallizes in the orthorhombic Pnma 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 S2- atoms. There are a spread of Gd–S bond distances ranging from 2.76–3.24 Å. In the second Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted edge-sharing GdS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.76–2.91 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SGd5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SGd5 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5AgS8 by Materials Project

Gd5AgS8 crystallizes in the tetragonal I-4 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 S2- atoms. There are a spread of Gd–S bond distances ranging from 2.76–3.08 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.77 Å) and four longer (2.99 Å) Gd–S bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.78 Å) and four longer (3.12 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Gd3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Gd3+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8Gd2O19 by Materials Project

Gd2Ce8O19 is alpha bismuth trifluoride-derived structured and 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 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.48 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.48 Å. There are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.46 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.37 Å) Ce–O bond lengths. In the fifth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the sixth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are three shorter (2.36 Å) and five longer (2.37 Å) Ce–O bond lengths. In the seventh Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.39 Å. In the eighth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.46 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Gd2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Gd2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with five OCe2Gd2 tetrahedra. In the tenth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Gd2 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with fourteen OGd4 tetrahedra and edges with five OCe2Gd2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Co29(Si2B5)2 by Materials Project

CoGd3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Gd3Co28(B5Si2)2 framework. In the Gd3Co28(B5Si2)2 framework, there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Gd–Si bond lengths are 3.20 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Gd–Si bond lengths are 3.25 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.06–2.10 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.91 Å. There are one shorter (2.38 Å) and two longer (2.42 Å) Co–Si bond lengths. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.04–2.13 Å. The Co–Si bond length is 2.33 Å. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.14 Å. Both Co–Si bond lengths are 2.68 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.07–2.11 Å. The Co–Si bond length is 2.35 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.08 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.54 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.03 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 1.97 Å. In the third B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded in a 12-coordinate geometry to three Gd3+ and nine Co+1.28+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Gd4Nb2O13 by Materials Project

K2Na2Gd4Nb2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.30 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.27–2.33 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.36–2.47 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 2.34–2.57 Å. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with eight ONaGd2Nb tetrahedra and edges with two equivalent OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Nb5+ atom. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, one Na1+, two Gd3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to one Na1+, two Gd3+, and one Nb5+ atom to form distorted corner-sharing ONaGd2Nb tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Gd3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Gd3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3GdSi2O7 by Materials Project

K3GdSi2O7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.07 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.95 Å) and three longer (3.05 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.78 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Gd–O bond lengths are 2.29 Å. In the second Gd3+ site, Gd3+ is bonded to six equivalent O2- atoms to form distorted GdO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Gd–O bond lengths are 2.33 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GdO6 octahedra, a cornercorner with one GdO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Gd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Gd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5AgSe8 by Materials Project

Gd5AgSe8 crystallizes in the tetragonal I-4 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 Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.90–3.22 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.91 Å) and four longer (3.15 Å) Gd–Se bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.89 Å) and four longer (3.28 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Gd3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Gd3+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTi2CdO6F by Materials Project

GdTi2CdO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd3+ is bonded to six O2- and two equivalent F1- atoms to form distorted GdO6F2 hexagonal bipyramids that share edges with two equivalent GdO6F2 hexagonal bipyramids, edges with four equivalent CdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are four shorter (2.46 Å) and two longer (2.51 Å) Gd–O bond lengths. Both Gd–F bond lengths are 2.23 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent GdO6F2 hexagonal bipyramids, and edges with four equivalent CdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There is four shorter (1.98 Å) and two longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent CdO6F2 hexagonal bipyramids, and edges with four equivalent GdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ti–O bond length. Cd2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CdO6F2 hexagonal bipyramids that share edges with two equivalent CdO6F2 hexagonal bipyramids, edges with four equivalent GdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are two shorter (2.51 Å) and four longer (2.59 Å) Cd–O bond lengths. Both Cd–F bond lengths are 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two Ti4+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms. F1- is bonded to two equivalent Gd3+ and two equivalent Cd2+ atoms to form corner-sharing FGd2Cd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdIO by Materials Project

GdIO crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Gd3+ is bonded in a 2-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. There are two shorter (2.22 Å) and two longer (2.86 Å) Gd–O bond lengths. There are two shorter (3.19 Å) and two longer (3.40 Å) Gd–I bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Gd3+ and two equivalent I1- atoms. Both O–I bond lengths are 3.36 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Gd3+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdOF by Materials Project

GdOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.31 Å) and three longer (2.32 Å) Gd–O bond lengths. There are three shorter (2.49 Å) and one longer (2.51 Å) Gd–F bond lengths. O2- is bonded to four equivalent Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with six equivalent OGd4 tetrahedra, corners with ten equivalent FGd4 tetrahedra, edges with three equivalent OGd4 tetrahedra, and edges with three equivalent FGd4 tetrahedra. F1- is bonded to four equivalent Gd3+ atoms to form distorted FGd4 tetrahedra that share corners with six equivalent FGd4 tetrahedra, corners with ten equivalent OGd4 tetrahedra, edges with three equivalent OGd4 tetrahedra, and edges with three equivalent FGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdOF by Materials Project

GdOF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one GdOF sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 5-coordinate geometry to four equivalent O2- and one F1- atom. All Gd–O bond lengths are 2.27 Å. The Gd–F bond length is 2.28 Å. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd4 tetrahedra. F1- is bonded in a single-bond geometry to one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdOF by Materials Project

GdOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Gd–O bond lengths are 2.29 Å. All Gd–F bond lengths are 2.54 Å. O2- is bonded to four equivalent Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with four equivalent OGd4 tetrahedra, corners with twelve equivalent FGd4 tetrahedra, edges with two equivalent FGd4 tetrahedra, and edges with four equivalent OGd4 tetrahedra. F1- is bonded to four equivalent Gd3+ atoms to form distorted FGd4 tetrahedra that share corners with four equivalent FGd4 tetrahedra, corners with twelve equivalent OGd4 tetrahedra, edges with two equivalent OGd4 tetrahedra, and edges with four equivalent FGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3SbO7 by Materials Project

Gd3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Gd–O bond distances ranging from 2.25–2.52 Å. In the second Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.80 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded to three Gd3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OGd3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3YO6 by Materials Project

Gd3YO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first 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 2.28–2.87 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one YO5 trigonal bipyramid, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one YO5 trigonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.32–2.54 Å. Y3+ is bonded to five O2- atoms to form distorted YO5 trigonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with two equivalent YO5 trigonal bipyramids, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.16–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Gd3+ and two equivalent Y3+ atoms. In the fourth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form distorted OGd3Y tetrahedra that share corners with twelve OGd4 tetrahedra and edges with two equivalent OGd3Y tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2HgO4 by Materials Project

Gd2HgO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted edge-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.28–2.54 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 2.27–2.59 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.02–2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Gd3+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded to three equivalent Gd3+ and one Hg2+ atom to form a mixture of distorted corner and edge-sharing OGd3Hg tetrahedra. In the third O2- site, O2- is bonded to three Gd3+ and one Hg2+ atom to form distorted OGd3Hg tetrahedra that share corners with eight OGd3Hg tetrahedra and edges with two equivalent OGd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3InO6 by Materials Project

Gd3InO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first 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 2.27–2.65 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted edge-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.34–2.49 Å. In3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.04 Å) and three longer (2.10 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six equivalent OGd3In trigonal pyramids, edges with three equivalent OGd4 tetrahedra, and an edgeedge with one OGd3In trigonal pyramid. In the second O2- site, O2- is bonded to three Gd3+ and one In3+ atom to form distorted OGd3In trigonal pyramids that share corners with eight OGd4 tetrahedra, corners with two equivalent OGd3In trigonal pyramids, edges with two OGd4 tetrahedra, and an edgeedge with one OGd3In trigonal pyramid. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one In3+ atom. In the fourth O2- site, O2- is bonded to three Gd3+ and one In3+ atom to form distorted OGd3In tetrahedra that share corners with eight equivalent OGd4 tetrahedra, corners with four equivalent OGd3In trigonal pyramids, and edges with two equivalent OGd3In trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3AsO7 by Materials Project

Gd3AsO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent AsO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent AsO6 octahedra, and edges with three equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Gd–O bond distances ranging from 2.23–2.52 Å. In the second Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.80 Å. As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of As–O bond distances ranging from 1.85–1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one As5+ atom. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one As5+ atom.

36 MATERIALS SCIENCE↗