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DOE OSTI2020

Materials Data on Sr2GdRuO6 by Materials Project

Sr2GdRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.95 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are four shorter (2.27 Å) and two longer (2.28 Å) Gd–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Gd3+, and one Ru5+ atom to form distorted corner-sharing OSr2GdRu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Gd3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Gd3+, and one Ru5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2Sn2O7 by Materials Project

Gd2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.29 Å) and six longer (2.55 Å) Gd–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Sn–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with sixteen OGd4 tetrahedra and edges with six equivalent OGd2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OGd2Sn2 tetrahedra.

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Materials Data on Sr3GdRhO6 by Materials Project

Sr3GdRhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.77 Å. Gd3+ is bonded to six equivalent O2- atoms to form distorted GdO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Gd–O bond lengths are 2.32 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent GdO6 pentagonal pyramids. All Rh–O bond lengths are 2.12 Å. O2- is bonded to four equivalent Sr2+, one Gd3+, and one Rh3+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4GdRh octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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Materials Data on Gd2Cu(SeO3)4 by Materials Project

Gd2Cu(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.39–2.78 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Gd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+, one Cu2+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdPtF7 by Materials Project

GdPtF7 crystallizes in the monoclinic P2_1/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 2.21–2.46 Å. Pt4+ is bonded in an octahedral geometry to six F1- atoms. All Pt–F bond lengths are 1.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Pt4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Pt4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Gd3+ and one Pt4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Pt4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Pt4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Pt4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaGdSiO4 by Materials Project

NaGdSiO4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.76 Å. Gd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.88 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, three equivalent Gd3+, and one Si4+ atom. In the second O2- site, O2- is bonded to four equivalent Na1+, one Gd3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing ONa4GdSi octahedra. The corner-sharing octahedral tilt angles are 11°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Gd3+, and one Si4+ atom.

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Materials Data on NaGdGeO4 by Materials Project

NaGdGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent GdO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent GdO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Na–O bond distances ranging from 2.43–2.56 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent GdO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Gd–O bond distances ranging from 2.27–2.40 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent GdO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Gd3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Gd3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Gd3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on GdGaO3 by Materials Project

GdGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 2.29–2.71 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are four shorter (2.01 Å) and two longer (2.04 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OGd2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on BaGd2PtO5 by Materials Project

BaGd2PtO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.98 Å) and eight longer (3.01 Å) Ba–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.57 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Gd3+ atoms to form distorted corner-sharing OBa2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Gd3+, and one Pt2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on GdB2Rh2C by Materials Project

GdRh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Gd–C bond lengths are 2.70 Å. Rh+3.50+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.20 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh+3.50+ and one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbGdTe4 by Materials Project

RbGdTe4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All Rb–Te bond lengths are 3.81 Å. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All Gd–Te bond lengths are 3.23 Å. Te1- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Gd3+, and one Te1- atom. The Te–Te bond length is 2.84 Å.

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Materials Data on BaGdAuSe3 by Materials Project

BaGdAuSe3 crystallizes in the orthorhombic Cmcm 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 3.28–3.65 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with two equivalent GdSe6 octahedra, edges with two equivalent GdSe6 octahedra, and edges with four equivalent AuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.94 Å) and four longer (2.97 Å) Gd–Se bond lengths. Au1+ is bonded to four Se2- atoms to form distorted AuSe4 tetrahedra that share corners with two equivalent AuSe4 tetrahedra and edges with four equivalent GdSe6 octahedra. There are two shorter (2.61 Å) and two longer (2.70 Å) Au–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Au1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Gd3+, and one Au1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GdNbO6 by Materials Project

Ba2GdNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 3.04 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.28 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Gd3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGdCuSe3 by Materials Project

BaGdCuSe3 crystallizes in the orthorhombic Cmcm 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 3.27–3.78 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with two equivalent GdSe6 octahedra, edges with two equivalent GdSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.88 Å) and four longer (2.91 Å) Gd–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent GdSe6 octahedra. There are two shorter (2.48 Å) and two longer (2.53 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Gd3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdCuAs2 by Materials Project

GdCuAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (2.97 Å) and four longer (3.07 Å) Gd–As bond lengths. Cu1+ is bonded to four equivalent As2- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.51 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent As2- atoms. All As–As bond lengths are 2.78 Å. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdCoC by Materials Project

GdCoC crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Gd3+ is bonded to four equivalent C4- atoms to form a mixture of distorted corner and edge-sharing GdC4 tetrahedra. All Gd–C bond lengths are 2.53 Å. Co1+ is bonded in a linear geometry to two equivalent C4- atoms. Both Co–C bond lengths are 1.81 Å. C4- is bonded to four equivalent Gd3+ and two equivalent Co1+ atoms to form a mixture of corner and edge-sharing CGd4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

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Materials Data on KGdTe2 by Materials Project

KGdTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share corners with six equivalent GdTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent GdTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All K–Te bond lengths are 3.53 Å. Gd3+ is bonded to six equivalent Te2- atoms to form GdTe6 octahedra that share corners with six equivalent KTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent GdTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Gd–Te bond lengths are 3.15 Å. Te2- is bonded to three equivalent K1+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing TeK3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2O3 by Materials Project

Gd2O3 crystallizes in the trigonal P-3m1 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 2.25–2.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Gd3+ atoms to form OGd6 octahedra that share corners with twelve equivalent OGd4 tetrahedra, edges with six equivalent OGd6 octahedra, and edges with six equivalent OGd4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with six equivalent OGd6 octahedra, corners with six equivalent OGd4 tetrahedra, edges with three equivalent OGd6 octahedra, and edges with three equivalent OGd4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°.

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