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DOE OSTI2020

Materials Data on GdZnPO by Materials Project

GdZnPO crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to three equivalent P3- and four equivalent O2- atoms. All Gd–P bond lengths are 3.03 Å. There are one shorter (2.30 Å) and three longer (2.35 Å) Gd–O bond lengths. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are three shorter (2.39 Å) and one longer (2.57 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Gd3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGdCO3F2 by Materials Project

KGd(CO3)F2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) K–O bond lengths. There are two shorter (2.57 Å) and two longer (3.03 Å) K–F bond lengths. Gd3+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are two shorter (2.40 Å) and two longer (2.49 Å) Gd–O bond lengths. There are two shorter (2.28 Å) and two longer (2.38 Å) Gd–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Gd3+, and one C4+ atom. F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Gd2Cd3S10 by Materials Project

Ba4Gd2Cd3S10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent GdS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, edges with three GdS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, edges with two equivalent CdS4 tetrahedra, edges with two equivalent CdS4 trigonal pyramids, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–S bond distances ranging from 3.12–3.34 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.66 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.58 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent GdS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 tetrahedra, corners with five CdS4 trigonal pyramids, edges with three GdS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, an edgeedge with one CdS4 trigonal pyramid, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ba–S bond distances ranging from 3.18–3.34 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent BaS7 pentagonal bipyramids, corners with three equivalent CdS4 tetrahedra, edges with two equivalent GdS6 octahedra, and edges with three BaS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.78–2.82 Å. In the second Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent BaS7 pentagonal bipyramids, edges with two equivalent GdS6 octahedra, edges with three BaS7 pentagonal bipyramids, and edges with four CdS4 trigonal pyramids. There are a spread of Gd–S bond distances ranging from 2.78–2.86 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent GdS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 tetrahedra, a cornercorner with one CdS4 trigonal pyramid, and edges with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–72°. There are a spread of Cd–S bond distances ranging from 2.49–2.71 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, edges with two equivalent GdS6 octahedra, and an edgeedge with one BaS7 pentagonal bipyramid. There are a spread of Cd–S bond distances ranging from 2.45–2.73 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with three equivalent BaS7 pentagonal bipyramids, a cornercorner with one CdS4 tetrahedra, corners with two equivalent CdS4 trigonal pyramids, edges with two equivalent GdS6 octahedra, and edges with two equivalent BaS7 pentagonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.55–2.72 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and two equivalent Gd3+ atoms to form distorted SBa3Gd2 trigonal bipyramids that share corners with six SBa4Cd square pyramids, edges with two equivalent SBa4GdCd octahedra, edges with two SBa3Gd2 square pyramids, and edges with two equivalent SBa3Gd2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Gd3+, and two equivalent Cd2+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+, one Gd3+, and two equivalent Cd2+ atoms. In the fourth S2- site, S2- is bonded to three Ba2+ and two equivalent Gd3+ atoms to form distorted SBa3Gd2 square pyramids that share corners with four equivalent SBa4Cd2 octahedra, corners with two equivalent SBa3Gd2 trigonal bipyramids, edges with five SBa4GdCd octahedra, edges with two equivalent SBa3Gd2 square pyramids, and an edgeedge with one SBa3Gd2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–51°. In the fifth S2- site, S2- is bonded to four Ba2+, one Gd3+, and one Cd2+ atom to form SBa4GdCd octahedra that share corners with four SBa4Cd2 octahedra, corners with two equivalent SBa4Cd square pyramids, edges with three SBa4GdCd octahedra, edges with three SBa3Gd2 square pyramids, edges with two equivalent SBa3Gd2 trigonal bipyramids, and a faceface with one SBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. In the sixth S2- site, S2- is bonded to four Ba2+ and two Cd2+ atoms to form distorted SBa4Cd2 octahedra that share corners with six SBa4GdCd octahedra, corners with four equivalent SBa3Gd2 square pyramids, edges with two equivalent SBa4Cd2 octahedra, an edgeedge with one SBa3Gd2 square pyramid, and faces with two SBa4GdCd octahedra. The corner-sharing octahedra tilt angles range from 41–59°. In the seventh S2- site, S2- is bonded to four Ba2+ and one Cd2+ atom to form distorted SBa4Cd square pyramids that share corners with two equivalent SBa4GdCd octahedra, corners with four equivalent SBa3Gd2 trigonal bipyramids, an edgeedge with one SBa4GdCd octahedra, edges with two equivalent SBa4Cd square pyramids, and an edgeedge with one SBa3Gd2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. In the eighth S2- site, S2- is bonded to three Ba2+, two equivalent Gd3+, and one Cd2+ atom to form SBa3Gd2Cd octahedra that share corners with six SBa4GdCd octahedra, edges with three SBa4GdCd octahedra, edges with two equivalent SBa3Gd2 square pyramids, and a faceface with one SBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Gd3+, and one Cd2+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Gd3+, and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSI by Materials Project

GdSI crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one GdSI sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded to four equivalent S2- and two equivalent I1- atoms to form a mixture of corner and edge-sharing GdS4I2 octahedra. The corner-sharing octahedral tilt angles are 24°. There are two shorter (2.76 Å) and two longer (2.77 Å) Gd–S bond lengths. Both Gd–I bond lengths are 3.09 Å. S2- is bonded to four equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing SGd4 trigonal pyramids. I1- is bonded in an L-shaped geometry to two equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSeClO3 by Materials Project

GdSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing GdCl2O5 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.25–2.43 Å. There are one shorter (2.78 Å) and one longer (2.79 Å) Gd–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Gd2MgSi4(O6F)2 by Materials Project

Na2MgGd2Si4(O6F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.41–2.99 Å. The Na–F bond length is 2.33 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra. All Mg–O bond lengths are 2.11 Å. Both Mg–F bond lengths are 1.99 Å. Gd3+ is bonded in a 7-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.91 Å. Both Gd–F bond lengths are 2.50 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4F2 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4F2 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Gd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Gd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Gd3+, and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Gd3+, and one Si4+ atom. F1- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2TiO5 by Materials Project

Gd2TiO5 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 to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with two equivalent GdO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent GdO7 hexagonal pyramids, edges with three equivalent GdO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are two shorter (2.38 Å) and five longer (2.40 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent GdO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent GdO7 hexagonal pyramids, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.32–2.44 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one GdO7 hexagonal pyramid, corners with three equivalent GdO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent GdO7 hexagonal pyramids, and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with nine OGd3Ti tetrahedra and edges with four OGd2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form distorted OGd3Ti tetrahedra that share corners with nine OGd3Ti tetrahedra and edges with five OGd2Ti2 tetrahedra. In the third O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with fourteen OGd3Ti tetrahedra and edges with four OGd2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to two Gd3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OGd2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSClO4 by Materials Project

GdSO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.78 Å. There are a spread of Gd–Cl bond distances ranging from 2.76–3.01 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one 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. Cl1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Se4O12F by Materials Project

Gd3Se4O12F crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Gd–O bond distances ranging from 2.38–2.59 Å. The Gd–F bond length is 2.39 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.72 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAl3(BO3)4 by Materials Project

GdAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2 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 2.35–2.38 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.36 Å) and four longer (2.37 Å) Gd–O bond lengths. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2GeO5 by Materials Project

Gd2GeO5 crystallizes in the monoclinic P2_1/c 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 2.31–2.83 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with two equivalent GeO4 tetrahedra, edges with six equivalent GdO7 hexagonal pyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.58 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GdO7 hexagonal pyramids and an edgeedge with one GdO7 hexagonal pyramid. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Gd3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Ge4+ atom. In the fifth 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 K3Gd3(PS4)4 by Materials Project

K3Gd3(PS4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.67 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.43 Å. 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 2.80–3.12 Å. In the second 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 2.87–3.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two equivalent Gd3+, and one P5+ atom. In the third S2- site, S2- is bonded to one K1+, two Gd3+, and one P5+ atom to form distorted corner-sharing SKGd2P trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Gd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Gd3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Gd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2WO6 by Materials Project

Gd2WO6 crystallizes in the orthorhombic P2_12_12_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 GdO7 hexagonal pyramids that share corners with three equivalent WO6 octahedra, edges with two equivalent GdO7 hexagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Gd–O bond distances ranging from 2.34–2.47 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent GdO7 hexagonal pyramids and edges with two equivalent GdO7 hexagonal pyramids. There are a spread of W–O bond distances ranging from 1.90–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Gd3+ and one W6+ atom. In the second O2- site, O2- is bonded to three Gd3+ and one W6+ atom to form distorted corner-sharing OGd3W tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCBr by Materials Project

GdCBr crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one GdCBr sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 8-coordinate geometry to five equivalent C2- and three equivalent Br1- atoms. There are a spread of Gd–C bond distances ranging from 2.37–2.68 Å. There are two shorter (2.93 Å) and one longer (3.09 Å) Gd–Br bond lengths. C2- is bonded in a 6-coordinate geometry to five equivalent Gd3+ and one C2- atom. The C–C bond length is 1.33 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSbPt by Materials Project

GdPtSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to six equivalent Pt2- and four equivalent Sb1- atoms. All Gd–Pt bond lengths are 3.37 Å. All Gd–Sb bond lengths are 2.92 Å. Pt2- is bonded in a 10-coordinate geometry to six equivalent Gd3+ and four equivalent Sb1- atoms. All Pt–Sb bond lengths are 2.92 Å. Sb1- is bonded in a body-centered cubic geometry to four equivalent Gd3+ and four equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Gd2B2O7 by Materials Project

Na2Gd2(BO3)2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. 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 2.30–2.55 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 2.30–2.67 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Gd3+, and one B3+ atom. 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 distorted single-bond geometry to three Gd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Gd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Gd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2S3 by Materials Project

Gd2S3 is Stibnite structured and 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 to seven S2- atoms to form a mixture of distorted edge and corner-sharing GdS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.77–2.84 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.85–3.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to five Gd3+ atoms. In the second S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3GdBr6 by Materials Project

Na3GdBr6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.98–3.69 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.96–3.70 Å. In the third Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six GdBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Na–Br bond distances ranging from 2.91–3.10 Å. In the fourth Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six GdBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Na–Br bond distances ranging from 2.90–3.09 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six Br1- atoms to form GdBr6 octahedra that share corners with six NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Gd–Br bond distances ranging from 2.82–2.85 Å. In the second Gd3+ site, Gd3+ is bonded to six Br1- atoms to form GdBr6 octahedra that share corners with six NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Gd–Br bond distances ranging from 2.82–2.85 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Gd3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Gd3+ atom. In the third Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids. In the fourth Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids. In the fifth Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids. In the sixth Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids.

36 MATERIALS SCIENCE↗