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DOE OSTI2020

Materials Data on YbGdCd2 by Materials Project

YbGdCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Yb–Cd bond lengths are 3.26 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Gd–Cd bond lengths are 3.26 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTmRh2 by Materials Project

TmGdRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tm–Rh bond lengths are 2.97 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Gd–Rh bond lengths are 2.97 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Gd6Mo10O39 by Materials Project

Gd6Mo10O39 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 2.21–2.52 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 2.28–2.62 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.56 Å. There are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.91 Å) Mo–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Gd3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on GdInAu2 by Materials Project

Au2GdIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Gd–Au bond lengths are 3.15 Å. Au is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent In atoms. All Au–In bond lengths are 3.15 Å. In is bonded in a body-centered cubic geometry to eight equivalent Au atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PmGdAl2 by Materials Project

GdPmAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Gd–Al bond lengths are 3.17 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pm–Al bond lengths are 3.17 Å. Al is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Pm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba8Gd4(Cu4O9)3 by Materials Project

Ba8Gd4(Cu4O9)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.01 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 2.77–3.03 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. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 Å. There are three 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 a spread of Gd–O bond distances ranging from 2.42–2.46 Å. In the third Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.42–2.46 Å. There are four inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.42 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.34 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.88 Å) Cu–O bond length. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Gd3+, and two Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Gd3+, and two Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.17+ atoms. In the eighth O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdErIn2 by Materials Project

ErGdIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Er–In bond lengths are 3.29 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Gd–In bond lengths are 3.29 Å. In is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGdZn2 by Materials Project

GdSmZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Gd–Zn bond lengths are 3.15 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Sm–Zn bond lengths are 3.15 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Sm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2MgNi2 by Materials Project

Gd2Ni2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.94 Å. Gd is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.86 Å) and four longer (2.91 Å) Gd–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Gd, and one Ni atom. The Ni–Ni bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2C by Materials Project

Gd2C is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Gd2C sheets oriented in the (0, 0, 1) direction. Gd is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Gd–C bond lengths are 2.50 Å. C is bonded to six equivalent Gd atoms to form edge-sharing CGd6 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on SmGdSe2 by Materials Project

GdSmSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded to six equivalent Se atoms to form GdSe6 octahedra that share corners with six equivalent SmSe6 octahedra, edges with six equivalent GdSe6 octahedra, and edges with six equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Se bond lengths are 2.94 Å. Sm is bonded to six equivalent Se atoms to form SmSe6 octahedra that share corners with six equivalent GdSe6 octahedra, edges with six equivalent GdSe6 octahedra, and edges with six equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Se bond lengths are 2.95 Å. Se is bonded to three equivalent Gd and three equivalent Sm atoms to form a mixture of edge and corner-sharing SeSm3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on GdAg3 by Materials Project

GdAg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Ag atoms to form a mixture of face and corner-sharing GdAg12 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.18 Å) Gd–Ag bond lengths. Ag is bonded in a 12-coordinate geometry to four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGd3(PO4)4 by Materials Project

TbGd3(PO4)4 is Zircon-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.42 Å) Tb–O bond lengths. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.43 Å) Gd–O bond lengths. 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 2.36–2.44 Å. In the third 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 2.37–2.44 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P5+ atom. The O–P bond length is 1.55 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom. The O–P bond length is 1.56 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom. The O–P bond length is 1.56 Å.

36 MATERIALS SCIENCE↗
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Materials Data on GdO3 by Materials Project

GdO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.36 Å) and six longer (2.37 Å) Gd–O bond lengths. O is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CaGdPd2 by Materials Project

CaGdPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ca–Pd bond lengths are 3.06 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Gd–Pd bond lengths are 3.06 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2W2O9 by Materials Project

Gd2W2O9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Gd–O bond distances ranging from 2.12–2.41 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 2.28–2.63 Å. In the third 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 2.26–2.69 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.83–1.90 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There is two shorter (1.92 Å) and four longer (1.94 Å) W–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Gd3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Gd3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMgHg2 by Materials Project

MgGdHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Mg–Hg bond lengths are 3.13 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Gd–Hg bond lengths are 3.13 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTe by Materials Project

GdTe is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded to six equivalent Te atoms to form a mixture of distorted edge, face, and corner-sharing GdTe6 pentagonal pyramids. All Gd–Te bond lengths are 3.16 Å. Te is bonded to six equivalent Gd atoms to form a mixture of distorted edge, face, and corner-sharing TeGd6 pentagonal pyramids.

36 MATERIALS SCIENCE↗