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DOE OSTI2020

Materials Data on Gd3B7W by Materials Project

Gd3WB7 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 2.67–2.76 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 2.67–2.73 Å. W6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of W–B bond distances ranging from 2.33–2.39 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 (1.85 Å) and two longer (1.99 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 W6+, and three B+2.14- atoms. There is one shorter (1.91 Å) and one longer (1.95 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 W6+, and three B+2.14- atoms. There is one shorter (1.81 Å) and one longer (1.87 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 8-coordinate geometry to four equivalent Gd3+, two equivalent W6+, and two equivalent B+2.14- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTa3O9 by Materials Project

GdTa3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to twelve O2- atoms to form distorted GdO12 cuboctahedra that share corners with two equivalent GdO12 cuboctahedra, faces with two equivalent GdO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.51–2.97 Å. In the second Gd3+ site, Gd3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.49–2.83 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and a faceface with one GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and a faceface with one GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Ta–O bond distances ranging from 1.96–1.99 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Gd3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Gd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Gd3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Gd3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Gd3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Gd3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGd2BeO5 by Materials Project

SrBeGd2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.87 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.62–1.71 Å. 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 2.32–2.55 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.43–2.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Gd3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Be2+, and three Gd3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Be2+, and three Gd3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Be2+, and four Gd3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Be2+, and three Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Gd4Y(Cu3O7)5 by Materials Project

Ba10Gd4Y(Cu3O7)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 Å. 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 four shorter (2.42 Å) and four longer (2.45 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 four shorter (2.42 Å) and four longer (2.45 Å) Gd–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.43 Å) Y–O bond lengths. There are six inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.29 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.96 Å) Cu–O bond length. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.96 Å) Cu–O bond length. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.96 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Gd3+, one Y3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.33+ atoms. In the eighth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two Cu+2.33+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two Cu+2.33+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2B6Os by Materials Project

Gd2OsB6 crystallizes in the orthorhombic Pbam 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 fourteen B2- atoms. There are a spread of Gd–B bond distances ranging from 2.77–2.85 Å. In the second Gd3+ site, Gd3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing GdB12 cuboctahedra. There are a spread of Gd–B bond distances ranging from 2.65–2.69 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.39–2.46 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Gd3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.77–1.85 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.81 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.72 Å) and one longer (1.89 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Gd3+ and three B2- atoms. The B–B bond length is 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSI by Materials Project

GdSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Gd3+ is bonded in a 2-coordinate geometry to two equivalent S2- and four equivalent I1- atoms. Both Gd–S bond lengths are 2.54 Å. There are two shorter (3.36 Å) and two longer (3.37 Å) Gd–I bond lengths. S2- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms. I1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2CoSi2 by Materials Project

Gd2CoSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Gd–Si bond distances ranging from 2.88–3.28 Å. In the second Gd3+ site, Gd3+ is bonded to six Si4- atoms to form distorted GdSi6 pentagonal pyramids that share corners with four equivalent GdSi6 pentagonal pyramids, corners with four equivalent CoSi4 tetrahedra, edges with six equivalent GdSi6 pentagonal pyramids, edges with two equivalent CoSi4 tetrahedra, and a faceface with one GdSi6 pentagonal pyramid. There are a spread of Gd–Si bond distances ranging from 2.89–3.20 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent GdSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent GdSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.32–2.49 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Gd3+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.86 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Gd3+, one Co2+, and one Si4- atom. The Si–Si bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGd(SeO4)2 by Materials Project

KGd(SeO4)2 crystallizes in the orthorhombic Pna2_1 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 seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.29 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.41 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 2.34–2.64 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 2.29–2.76 Å. There are four inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.67 Å. In the fourth Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Gd3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Gd3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Gd3+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two K1+, one Gd3+, and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Gd3+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Gd3+, and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Gd3+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGd2BeO5 by Materials Project

CaBeGd2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.78 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.84 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Gd3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four Gd3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Be2+, and three Gd3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Be2+, and four Gd3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y13O24 by Materials Project

Gd3Y13O24 is Spinel-like 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 to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are one shorter (2.30 Å) and five longer (2.31 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are four shorter (2.28 Å) and two longer (2.36 Å) Y–O bond lengths. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three GdO6 octahedra, corners with three YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with three GdO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the second O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdV(SeO4)2 by Materials Project

GdV(SeO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.71 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.69 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.44 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.78 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Gd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Gd3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent V5+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Gd3Y2(Cu3O7)5 by Materials Project

Ba10Gd3Y2(Cu3O7)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 Å. 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 four shorter (2.43 Å) and four longer (2.45 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 four shorter (2.43 Å) and four longer (2.45 Å) Gd–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Y–O bond lengths. There are six inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.29 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.96 Å) Cu–O bond length. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.96 Å) Cu–O bond length. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.96 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Cu+2.33+ atoms. In the ninth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Cu+2.33+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Gd3+, one Y3+, and two equivalent Cu+2.33+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Mn(GeO3)4 by Materials Project

Gd2Mn(GeO3)4 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 to six O2- atoms to form GdO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.25 Å) and two longer (2.48 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 (2.40 Å) and four longer (2.42 Å) Gd–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.16 Å) and two longer (2.52 Å) Mn–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GdO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Mn2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAsS by Materials Project

GdAsS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 5-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Gd–As bond distances ranging from 3.13–3.21 Å. There are four shorter (2.82 Å) and one longer (2.88 Å) Gd–S bond lengths. As1- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.54–2.94 Å. S2- is bonded to five equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAu3C6(N2O)3 by Materials Project

GdAu3C6(N2O)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to six equivalent N3- and three equivalent O2- atoms. All Gd–N bond lengths are 2.48 Å. All Gd–O bond lengths are 2.42 Å. Au1- is bonded in a linear geometry to two equivalent C4+ atoms. Both Au–C bond lengths are 2.00 Å. C4+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a 2-coordinate geometry to one Gd3+ and one C4+ atom. O2- is bonded in a distorted single-bond geometry to one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2FeSbO7 by Materials Project

Gd2FeSbO7 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 FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.54 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 2.26–2.54 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 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 (2.03 Å) and four longer (2.05 Å) Fe–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 FeO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are four shorter (1.99 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 Fe3+ atoms to form distorted OGd2Fe2 tetrahedra that share corners with six OGd2Fe2 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 Fe3+, 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↗
DOE OSTI2020

Materials Data on Gd2Cr2O5 by Materials Project

Gd2Cr2O5 crystallizes in the tetragonal P4/mmm 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 equivalent O2- atoms. All Gd–O bond lengths are 2.53 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 CrO5 square pyramids. There are four shorter (2.77 Å) and eight longer (2.78 Å) Gd–O bond lengths. Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with five equivalent CrO5 square pyramids and faces with four equivalent GdO12 cuboctahedra. There is four shorter (1.96 Å) and one longer (2.01 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Gd3+ and two equivalent Cr2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdInO3 by Materials Project

GdInO3 crystallizes in the hexagonal P6_3cm 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 2.37–2.61 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.34–2.49 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one In3+ atom to form OGd3In tetrahedra that share corners with ten OGd3In tetrahedra, corners with two equivalent OGdIn3 trigonal pyramids, edges with three equivalent OGd3In tetrahedra, and edges with two equivalent OGdIn3 trigonal pyramids. In the second O2- site, O2- is bonded to three Gd3+ and one In3+ atom to form distorted OGd3In tetrahedra that share corners with ten OGd3In tetrahedra, corners with four equivalent OGdIn3 trigonal pyramids, edges with three equivalent OGd3In tetrahedra, and an edgeedge with one OGdIn3 trigonal pyramid. In the third O2- site, O2- is bonded to one Gd3+ and three equivalent In3+ atoms to form distorted OGdIn3 trigonal pyramids that share corners with six equivalent OGd3In tetrahedra, corners with six equivalent OGdIn3 trigonal pyramids, and edges with three equivalent OGd3In tetrahedra. In the fourth O2- site, O2- is bonded to one Gd3+ and three equivalent In3+ atoms to form distorted OGdIn3 trigonal pyramids that share corners with six equivalent OGd3In tetrahedra, corners with six OGdIn3 trigonal pyramids, and edges with three equivalent OGd3In tetrahedra.

36 MATERIALS SCIENCE↗