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DOE OSTI2020

Materials Data on Na2GdMnAs2O9 by Materials Project

Na2GdMnAs2O9 is Esseneite-derived structured and 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 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.66 Å. In the second 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 2.52–2.66 Å. In the third 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 2.42–2.85 Å. In the fourth 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 2.42–2.85 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 2.30–2.57 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 2.30–2.58 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.16 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.15 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.16 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.15 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Gd3+, and two Mn3+ atoms to form a mixture of distorted corner and edge-sharing ONaGdMn2 tetrahedra. In the second O2- site, O2- is bonded to one Na1+, one Gd3+, and two Mn3+ atoms to form a mixture of distorted corner and edge-sharing ONaGdMn2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one As5+ atom. In the fifth O2- site, O2- is bonded to one Na1+, one Gd3+, one Mn3+, and one As5+ atom to form distorted ONaGdMnAs tetrahedra that share corners with two ONaGdMnAs tetrahedra, a cornercorner with one ONaGdMnAs trigonal pyramid, an edgeedge with one ONaGdMn2 tetrahedra, and an edgeedge with one ONaGdMnAs trigonal pyramid. In the sixth O2- site, O2- is bonded to one Na1+, one Gd3+, one Mn3+, and one As5+ atom to form distorted ONaGdMnAs tetrahedra that share corners with two ONaGdMnAs tetrahedra, a cornercorner with one ONaGdMnAs trigonal pyramid, an edgeedge with one ONaGdMn2 tetrahedra, and an edgeedge with one ONaGdMnAs trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one As5+ atom. In the eleventh O2- site, O2- is bonded to one Na1+, one Gd3+, one Mn3+, and one As5+ atom to form distorted ONaGdMnAs trigonal pyramids that share corners with two ONaGdMnAs tetrahedra, a cornercorner with one ONaGdMnAs trigonal pyramid, and edges with two ONaGdMn2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Na1+, one Gd3+, one Mn3+, and one As5+ atom to form distorted ONaGdMnAs trigonal pyramids that share corners with two ONaGdMnAs tetrahedra, a cornercorner with one ONaGdMnAs trigonal pyramid, and edges with two ONaGdMn2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdFe2SiC by Materials Project

GdFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (2.91 Å) and two longer (2.95 Å) Gd–Si bond lengths. All Gd–C bond lengths are 2.58 Å. Fe+2.50+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are one shorter (2.35 Å) and two longer (2.37 Å) Fe–Si bond lengths. The Fe–C bond length is 1.78 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Gd3+ and six equivalent Fe+2.50+ atoms. C4- is bonded to four equivalent Gd3+ and two equivalent Fe+2.50+ atoms to form a mixture of edge and corner-sharing CGd4Fe2 octahedra. The corner-sharing octahedral tilt angles are 22°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Cu(GeO4)2 by Materials Project

Gd2Cu(GeO4)2 crystallizes in the monoclinic Cm 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 2.28–2.84 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 2.31–2.78 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.69 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. All Ge–O bond lengths are 1.79 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.78–1.97 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to two Gd3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OGd2CuGe trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+, two equivalent Cu2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded to two Gd3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OGd2CuGe trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Gd3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to two Gd3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OGd2CuGe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Gd(BrO)4 by Materials Project

GdLa(OBr)2(LaOBr)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one GdLa(OBr)2 sheet oriented in the (0, 0, 1) direction and one LaOBr sheet oriented in the (0, 0, 1) direction. In the GdLa(OBr)2 sheet, Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Gd–O bond lengths are 2.33 Å. All Gd–Br bond lengths are 3.31 Å. La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.29 Å. O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Gd2 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the LaOBr sheet, there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.30 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.29 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2GaSbO7 by Materials Project

Gd2GaSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent GaO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.23–2.53 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 2.27–2.54 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.01 Å) and four longer (2.05 Å) Ga–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are four shorter (1.99 Å) and two longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Sb5+ atoms to form distorted OGd2Sb2 tetrahedra that share corners with fourteen OGd2Sb2 tetrahedra and edges with five OGd2GaSb tetrahedra. In the third O2- site, O2- is bonded to two Gd3+, one Ga3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OGd2GaSb 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 KBaGd(MoO4)3 by Materials Project

KBaGd(MoO4)3 is Zircon-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.94 Å. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.91 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 2.36–2.54 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 2.42–2.47 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.83 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.89 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ba2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Gd3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Gd3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Gd3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Te3 by Materials Project

Gd2Te3 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 Te2- atoms to form a mixture of distorted edge and corner-sharing GdTe7 pentagonal bipyramids. There are a spread of Gd–Te bond distances ranging from 3.13–3.22 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Gd–Te bond distances ranging from 3.19–3.71 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Gd3+ atoms to form a mixture of distorted edge and corner-sharing TeGd5 trigonal bipyramids. In the second Te2- site, Te2- is bonded to five Gd3+ atoms to form a mixture of distorted edge and corner-sharing TeGd5 square pyramids. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to five Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3NbO7 by Materials Project

Gd3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.66 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent NbO6 octahedra, and edges with three equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Gd–O bond distances ranging from 2.25–2.50 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.00 Å) and two longer (2.03 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ 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 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 4-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2MgS4 by Materials Project

MgGd2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four GdS6 octahedra, edges with four GdS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–S bond distances ranging from 2.54–2.64 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 three equivalent GdS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six GdS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Gd–S bond distances ranging from 2.72–2.84 Å. In the second Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with three equivalent GdS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four GdS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Gd–S bond distances ranging from 2.66–2.88 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Gd3+ atoms to form a mixture of edge and corner-sharing SGd2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Gd3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Gd3+ atoms to form SGd3Mg2 square pyramids that share corners with two equivalent SGd2Mg3 square pyramids and edges with five SGd3Mg2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdZnAsO by Materials Project

GdZnAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Gd–As bond lengths are 3.34 Å. All Gd–O bond lengths are 2.30 Å. Zn2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.57 Å. As3- is bonded in a 8-coordinate geometry to four 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 Ba3NaGd3(Si3O10)2 by Materials Project

NaBa3Gd3Si6O20 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.77 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.88 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.00 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 corners with three SiO4 tetrahedra and edges with two SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.29–2.56 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 2.30–2.74 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GdO7 pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Gd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Gd3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Gd3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Gd3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Gd3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Gd3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ba2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Mg2O5 by Materials Project

Mg2Gd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with five equivalent MgO5 square pyramids and faces with four equivalent GdO12 cuboctahedra. There is one shorter (1.90 Å) and four longer (1.97 Å) Mg–O bond length. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.44 Å. In the second Gd3+ site, Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share corners with four equivalent GdO12 cuboctahedra, faces with four equivalent GdO12 cuboctahedra, and faces with eight equivalent MgO5 square pyramids. There are four shorter (2.76 Å) and eight longer (2.93 Å) Gd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Gd3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Gd(PO4)2 by Materials Project

Cs3Gd(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.70 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.51 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.55 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.54 Å. In the sixth Cs1+ site, Cs1+ is bonded to eight O2- atoms to form CsO8 hexagonal bipyramids that share corners with two PO4 tetrahedra, an edgeedge with one GdO6 octahedra, edges with three PO4 tetrahedra, and a faceface with one GdO6 octahedra. There are a spread of Cs–O bond distances ranging from 3.02–3.47 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one CsO8 hexagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.25–2.44 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one CsO8 hexagonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.25–2.44 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, a cornercorner with one GdO6 octahedra, an edgeedge with one CsO8 hexagonal bipyramid, and an edgeedge with one GdO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three GdO6 octahedra and an edgeedge with one CsO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, a cornercorner with one GdO6 octahedra, an edgeedge with one CsO8 hexagonal bipyramid, and an edgeedge with one GdO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three GdO6 octahedra. The corner-sharing octahedra tilt angles range from 4–27°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+, one Gd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Gd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Gd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Gd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Gd3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Cs1+, one Gd3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Gd3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Gd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Zr2O7 by Materials Project

Gd2Zr2O7 crystallizes in the orthorhombic Imma 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 four shorter (2.27 Å) and two longer (2.28 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.57 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.10 Å) and four longer (2.13 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.29–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGd3Ti2(SbO7)2 by Materials Project

NaGd3Ti2(SbO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six GdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.67 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.23–2.58 Å. In the second Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four GdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.63 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 two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There is two shorter (1.95 Å) and four longer (1.99 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 two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ti–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. 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 to one Na1+ and three Gd3+ atoms to form ONaGd3 tetrahedra that share corners with six ONaGd3 tetrahedra and an edgeedge with one ONaGdSb2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to one Na1+, one Gd3+, and two equivalent Sb5+ atoms to form a mixture of distorted corner and edge-sharing ONaGdSb2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Gd3+, one Ti4+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGd(CoO3)2 by Materials Project

GdBaCo2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight GdO12 cuboctahedra, faces with two equivalent GdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–2.90 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share corners with four equivalent GdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four GdO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.52–2.75 Å. In the second Gd3+ site, Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share corners with four equivalent GdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four GdO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.52–2.75 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two Co+3.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a linear geometry to four Gd3+ and two equivalent Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Gd3+, and two equivalent Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Gd3+, and two equivalent Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Gd3+ and two equivalent Co+3.50+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSbMo2O9 by Materials Project

GdMo2SbO9 crystallizes in the monoclinic C2/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 2.36–2.48 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 2.39–2.45 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Mo6+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Gd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdHSe by Materials Project

GdHSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Gd–H bond lengths are 2.25 Å. All Gd–Se bond lengths are 3.00 Å. H1- is bonded in a trigonal planar geometry to three equivalent Gd3+ atoms. Se2- is bonded to six equivalent Gd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeGd6 pentagonal pyramids.

36 MATERIALS SCIENCE↗