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DOE OSTI2020

Materials Data on Sr2GdCu2HgO7 by Materials Project

Sr2GdCu2HgO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.92 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.42 Å. Cu+2.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and one longer (2.20 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.71 Å) Hg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu+2.50+, and one Hg2+ atom to form OSr4CuHg octahedra that share corners with five equivalent OSr4CuHg octahedra and edges with eight OSr2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Hg2+ atoms to form a mixture of edge and corner-sharing OSr2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdB(SO4)3 by Materials Project

GdB(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.54 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdZr3F15 by Materials Project

GdZr3F15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Gd–F bond distances ranging from 2.29–2.35 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.07 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.35 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Gd3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGdSe2 by Materials Project

LiGdSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.92 Å) Li–Se bond lengths. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with six equivalent GdSe6 octahedra, edges with four equivalent GdSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.92 Å) Gd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Gd3+ atoms to form a mixture of corner and edge-sharing SeLi2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Gd3+ atoms to form SeLi4Gd2 octahedra that share corners with six equivalent SeLi4Gd2 octahedra and edges with twelve SeLi2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGdFeCoO6 by Materials Project

SrGdFeCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. All Sr–O bond lengths are 2.71 Å. Gd3+ is bonded to twelve equivalent O2- atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. All Gd–O bond lengths are 2.71 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.96 Å. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.87 Å. O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Gd3+, one Fe3+, and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Gd2TlNi2O9 by Materials Project

Tl(Gd2Sr2)Ni2O9 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Fmm2 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 2.52–2.77 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.24–2.76 Å. Ni+3.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.91–2.28 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.12–3.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five equivalent Gd3+ and one Ni+3.50+ atom. In the second O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ni+3.50+, and one Tl1+ atom to form distorted OSr4TlNi octahedra that share corners with thirteen OSr4TlNi octahedra, edges with eight OSr2Tl4 octahedra, and faces with four equivalent OSr2Gd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Ni+3.50+ atoms to form distorted OSr2Gd2Ni2 octahedra that share corners with eight OSr2Tl4 octahedra, edges with two equivalent OSr2Gd2Ni2 octahedra, and faces with six OSr4TlNi octahedra. The corner-sharing octahedra tilt angles range from 5–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Gd2Si4O13 by Materials Project

Ba2Gd2Si4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.37 Å. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.67 Å. There are two inequivalent Si4+ sites. In the first 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 1.61–1.68 Å. In the second 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 1.62–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Gd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Gd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Gd3+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Gd3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Gd3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Gd3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdReB4 by Materials Project

GdReB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.68–2.82 Å. Re3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Re–B bond distances ranging from 2.33–2.39 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Re3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.83–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Gd3+, two equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.80 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Gd3+, four equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Re3+, and three B+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGdP2H2CO7 by Materials Project

NaGdCP2H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five PCO3 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.60 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Gd3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Gd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdY(FeO3)2 by Materials Project

GdY(FeO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.76 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Gd3+, one Y3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OY2Fe2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OGd2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGd(WO4)2 by Materials Project

LiGd(WO4)2 is Brookite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent GdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Li–O bond distances ranging from 2.09–2.48 Å. Gd3+ is bonded to six O2- atoms to form distorted GdO6 pentagonal pyramids that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are four shorter (2.28 Å) and two longer (2.42 Å) Gd–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent GdO6 pentagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of W–O bond distances ranging from 1.83–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGd2Ag3Te5 by Materials Project

CsGd2Ag3Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.87–3.99 Å. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share a cornercorner with one GdTe6 octahedra, corners with four equivalent AgAgTe4 tetrahedra, edges with four equivalent GdTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Gd–Te bond distances ranging from 3.11–3.19 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six AgTe4 tetrahedra and edges with four equivalent GdTe6 octahedra. There are two shorter (2.83 Å) and two longer (2.91 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to one Ag1+ and four Te2- atoms to form distorted AgAgTe4 tetrahedra that share corners with two equivalent TeCsGd3Ag2 octahedra, corners with four equivalent GdTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent GdTe6 octahedra, and an edgeedge with one AgAgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–62°. The Ag–Ag bond length is 3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.88–2.92 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+, three equivalent Gd3+, and two equivalent Ag1+ atoms to form distorted TeCsGd3Ag2 octahedra that share a cornercorner with one TeCsGd3Ag2 octahedra, corners with two equivalent AgAgTe4 tetrahedra, and edges with four equivalent TeCsGd3Ag2 octahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2VFeO6 by Materials Project

Gd2VFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.75 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Fe–O bond distances ranging from 2.11–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one V3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+, one V3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Gd2Y3(Cu3O7)5 by Materials Project

Ba10Gd2Y3(Cu3O7)5 crystallizes in the monoclinic P2/m 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 2.77–3.04 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 2.77–3.04 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 2.77–3.04 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.44 Å) Gd–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.43 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 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 1.95–2.25 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 1.96–2.25 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 1.96–2.25 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 (1.97 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 (1.97 Å) Cu–O bond length. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.97 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 edge, corner, and face-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 edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth 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 fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Gd3+, one Y3+, and two Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-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 equivalent Ba2+, two equivalent 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 Cu+2.33+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2GdCl5 by Materials Project

Na2GdCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 3.00–3.25 Å. Gd3+ is bonded to seven Cl1- atoms to form distorted edge-sharing GdCl7 pentagonal bipyramids. There are a spread of Gd–Cl bond distances ranging from 2.71–2.79 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Gd3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form distorted ClNa2Gd2 trigonal pyramids that share corners with six ClNa4Gd trigonal bipyramids, corners with six equivalent ClNa2Gd2 trigonal pyramids, edges with three ClNa4Gd trigonal bipyramids, and an edgeedge with one ClNa2Gd2 trigonal pyramid. In the third Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Gd3+ atom to form distorted ClNa4Gd trigonal bipyramids that share corners with four equivalent ClNa4Gd trigonal bipyramids, corners with eight equivalent ClNa2Gd2 trigonal pyramids, edges with three ClNa4Gd trigonal bipyramids, edges with two equivalent ClNa2Gd2 trigonal pyramids, and a faceface with one ClNa4Gd trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Gd3+ atom to form distorted ClNa4Gd trigonal bipyramids that share corners with eight ClNa4Gd trigonal bipyramids, corners with four equivalent ClNa2Gd2 trigonal pyramids, an edgeedge with one ClNa4Gd trigonal bipyramid, edges with four equivalent ClNa2Gd2 trigonal pyramids, and a faceface with one ClNa4Gd trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Mn3Sb3O14 by Materials Project

Gd2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with four MnO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.33–2.51 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, and edges with six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.57 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.59 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–51°. There is four shorter (1.98 Å) and two longer (2.01 Å) Mn–O bond length. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, edges with two equivalent GdO8 hexagonal bipyramids, and edges with four MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.96 Å) and four longer (2.00 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two Mn+2.33+ atoms to form OGd2Mn2 tetrahedra that share corners with six OGd2Mn2 tetrahedra and an edgeedge with one OGd2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Gd3+, one Mn+2.33+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OGd2MnSb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Mn+2.33+, and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Cu(GeO3)4 by Materials Project

Gd2Cu(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.72 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.99 Å. There are two inequivalent Ge4+ sites. In the first 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 1.75–1.82 Å. In the second 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 1.76–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Cu2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdY3V4O16 by Materials Project

GdY3V4O16 is Zircon-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.48 Å) Gd–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.47 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.47 Å) Y–O bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+, one Y3+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+, one Y3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one V5+ atom.

36 MATERIALS SCIENCE↗