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DOE OSTI2020

Materials Data on Na5Gd4Si4O16F by Materials Project

Na5Gd4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.63 Å) and four longer (2.84 Å) Na–O bond lengths. Both Na–F bond lengths are 2.74 Å. Gd3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Gd–O bond distances ranging from 2.31–2.58 Å. The Gd–F bond length is 2.57 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FNa2Gd4O8 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Gd3+, one Si4+, and one F1- atom. The O–F bond length is 2.81 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Gd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Gd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Gd3+, one Si4+, and one F1- atom. The O–F bond length is 2.72 Å. F1- is bonded to two equivalent Na1+, four equivalent Gd3+, and eight O2- atoms to form distorted FNa2Gd4O8 octahedra that share corners with two equivalent FNa2Gd4O8 octahedra and corners with eight equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3FeO6 by Materials Project

Gd3FeO6 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 2.25–2.62 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 FeO4 tetrahedra, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.32–2.50 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–1.92 Å. 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 OGd3Fe trigonal pyramids, edges with three equivalent OGd4 tetrahedra, and an edgeedge with one OGd3Fe trigonal pyramid. In the second O2- site, O2- is bonded to three Gd3+ and one Fe3+ atom to form distorted OGd3Fe trigonal pyramids that share corners with eight OGd4 tetrahedra, corners with two equivalent OGd3Fe trigonal pyramids, edges with two OGd4 tetrahedra, and an edgeedge with one OGd3Fe trigonal pyramid. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Gd3+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded to three Gd3+ and one Fe3+ atom to form distorted OGd3Fe tetrahedra that share corners with eight equivalent OGd4 tetrahedra, corners with four equivalent OGd3Fe trigonal pyramids, and edges with two equivalent OGd3Fe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CaCeGd2Ti2(CuO7)2 by Materials Project

Ba2CaGd2CeTi2(CuO7)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.79–3.09 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.16 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.80 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.12–2.78 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.47 Å) Gd–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.52 Å) Ce–O bond lengths. 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 four equivalent TiO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ti–O bond distances ranging from 1.86–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ti–O bond distances ranging from 1.86–2.09 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and one longer (2.39 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and one longer (2.45 Å) Cu–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+, one Gd3+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+, four equivalent Gd3+, and one Ti4+ atom. In the seventh O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Gd2 tetrahedra. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ce4+, and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Si4CN6 by Materials Project

Gd2Si4CN6 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 6-coordinate geometry to six N3- atoms. There are a spread of Gd–N bond distances ranging from 2.36–2.98 Å. In the second Gd3+ site, Gd3+ is bonded to six N3- atoms to form distorted GdN6 pentagonal pyramids that share corners with ten SiCN3 tetrahedra, an edgeedge with one GdN6 pentagonal pyramid, and an edgeedge with one SiCN3 tetrahedra. There are a spread of Gd–N bond distances ranging from 2.38–2.65 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with three equivalent GdN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.89 Å. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å. In the second Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with two equivalent GdN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.93 Å. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. In the third Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with three equivalent GdN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.92 Å. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å. In the fourth Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with two equivalent GdN6 pentagonal pyramids, corners with six SiCN3 tetrahedra, and an edgeedge with one GdN6 pentagonal pyramid. The Si–C bond length is 1.92 Å. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. C4- is bonded to four Si4+ atoms to form CSi4 tetrahedra that share corners with six NGd2Si2 tetrahedra and corners with two equivalent NGd2Si2 trigonal pyramids. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Gd3+ and two Si4+ atoms to form distorted NGd2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with four NGd2Si2 tetrahedra, corners with two equivalent NGd2Si2 trigonal pyramids, and an edgeedge with one NGd2Si2 tetrahedra. In the second N3- site, N3- is bonded to two Gd3+ and two Si4+ atoms to form distorted NGd2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with six NGd2Si2 tetrahedra, a cornercorner with one NGd2Si2 trigonal pyramid, and an edgeedge with one NGd2Si2 trigonal pyramid. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Gd3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded to two Gd3+ and two Si4+ atoms to form distorted NGd2Si2 trigonal pyramids that share corners with two equivalent CSi4 tetrahedra, corners with six NGd2Si2 tetrahedra, and an edgeedge with one NGd2Si2 tetrahedra. In the fifth N3- site, N3- is bonded to two equivalent Gd3+ and two Si4+ atoms to form distorted NGd2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with four NGd2Si2 tetrahedra, corners with three equivalent NGd2Si2 trigonal pyramids, and an edgeedge with one NGd2Si2 tetrahedra. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Gd3+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2MnSbO7 by Materials Project

Gd2MnSbO7 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 MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.24–2.55 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 2.28–2.59 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (1.98 Å) and four longer (2.11 Å) Mn–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 MnO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are four shorter (1.99 Å) and two longer (2.05 Å) Sb–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 twelve OGd4 tetrahedra and edges with four equivalent OGd2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded to two Gd3+, one Mn3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OGd2MnSb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGd(BrO)2 by Materials Project

GdLa(OBr)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. Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Gd–O bond lengths are 2.31 Å. All Gd–Br bond lengths are 3.29 Å. La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.38 Å. All La–Br bond lengths are 3.27 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdFeAsO by Materials Project

GdFeAsO 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 3.33 Å. All Gd–O bond lengths are 2.29 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Fe2+ atoms. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGdTiNbO6F by Materials Project

NaGdTiNbO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with four equivalent GdO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are two shorter (2.60 Å) and four longer (2.70 Å) Na–O bond lengths. Both Na–F bond lengths are 2.22 Å. 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 NaO6F2 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.48 Å) and two longer (2.58 Å) Gd–O bond lengths. Both Gd–F bond lengths are 2.27 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with four equivalent GdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent GdO6F2 hexagonal bipyramids, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–46°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Gd3+, one Ti4+, and one Nb5+ atom. F1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form corner-sharing FNa2Gd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3ReB7 by Materials Project

Gd3ReB7 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 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Gd–B bond distances ranging from 2.67–2.78 Å. In the second Gd3+ site, Gd3+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Gd–B bond distances ranging from 2.69–2.73 Å. Re6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Re–B bond distances ranging from 2.33–2.37 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Gd3+ and three B+2.14- atoms. There is one shorter (1.88 Å) and two longer (2.02 Å) B–B bond length. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Re6+, and three B+2.14- atoms. There is one shorter (1.85 Å) and one longer (1.88 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Re6+, and three B+2.14- atoms. There is one shorter (1.77 Å) and one longer (1.93 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 2-coordinate geometry to four equivalent Gd3+, two equivalent Re6+, and two equivalent B+2.14- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Gd3Si12(O16F)2 by Materials Project

K9Gd3Si12(O16F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. The K–F bond length is 2.61 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.85–2.95 Å. The K–F bond length is 2.64 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.80–3.43 Å. The K–F bond length is 2.58 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.95–3.38 Å. Both K–F bond lengths are 2.74 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.98 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.42 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six SiO4 tetrahedra. There are four shorter (2.31 Å) and two longer (2.32 Å) Gd–O bond lengths. There are six 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 GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–64°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Gd3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Gd3+, and one Si4+ atom. F1- is bonded in a distorted see-saw-like geometry to four K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3NbO7 by Materials Project

Gd3NbO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.31 Å) and four longer (2.33 Å) Gd–O bond lengths. 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 2.12–2.57 Å. Nb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.16 Å) and four longer (2.23 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd4 tetrahedra and edges with four equivalent OGd3Nb tetrahedra. In the second O2- site, O2- is bonded to three Gd3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OGd3Nb tetrahedra. In the third 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 GdMnGe2O7 by Materials Project

GdMnGe2O7 crystallizes in the orthorhombic C222 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 four shorter (2.38 Å) and four longer (2.44 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.44 Å) Gd–O bond lengths. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with eight equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are four shorter (1.95 Å) and two longer (2.50 Å) Mn–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ge–O bond distances ranging from 1.75–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mn3+ and two equivalent Ge4+ atoms to form distorted corner-sharing OMn2Ge2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Mn3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Mn3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2NbGaO7 by Materials Project

Gd2NbGaO7 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 NbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.23–2.56 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 2.27–2.55 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.00 Å) and two longer (2.04 Å) Nb–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.00 Å) and four longer (2.04 Å) Ga–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Nb5+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2GeMoO8 by Materials Project

Gd2GeMoO8 is Zircon-derived structured and 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 O2- atoms. There are four shorter (2.40 Å) and four longer (2.42 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.44 Å) Gd–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3SbO7 by Materials Project

Gd3SbO7 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 2.34–2.67 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 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 octahedral tilt angles are 47°. There are a spread of Gd–O bond distances ranging from 2.24–2.52 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 four shorter (2.00 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 three Gd3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. 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 to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(GdSe2)2 by Materials Project

Ba(GdSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.56 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing GdSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Gd–Se bond distances ranging from 2.89–2.94 Å. In the second Gd3+ site, Gd3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing GdSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Gd–Se bond distances ranging from 2.88–2.95 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Gd3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Gd3 square pyramids. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three Gd3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Gd3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Gd3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3W(ClO2)3 by Materials Project

Gd3W(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Gd3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.62 Å. There are one shorter (2.92 Å) and three longer (3.00 Å) Gd–Cl bond lengths. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 1.96 Å. O2- is bonded to three equivalent Gd3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OGd3W tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2CrSbO7 by Materials Project

Gd2CrSbO7 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 CrO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.23–2.54 Å. 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 2.27–2.55 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are two shorter (2.04 Å) and four longer (2.05 Å) Cr–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 CrO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are four shorter (2.00 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Cr3+ atoms to form distorted OGd2Cr2 tetrahedra that share corners with six OGd2Cr2 tetrahedra and an edgeedge with one OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Cr3+, 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.

36 MATERIALS SCIENCE↗