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At least 1,423 records · Page 79
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DOE OSTI2020

Materials Data on KGd(CO3)2 by Materials Project

KGd(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.35 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.53 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Gd3+, and one C4+ atom.

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Materials Data on NaGdSe2 by Materials Project

NaGdSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form NaSe6 octahedra that share corners with six equivalent GdSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–Se bond lengths are 3.08 Å. Gd3+ is bonded to six equivalent Se2- atoms to form GdSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Gd–Se bond lengths are 2.91 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing SeNa3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on GdFeC2 by Materials Project

GdFeC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent C3- atoms. There are four shorter (2.65 Å) and four longer (2.71 Å) Gd–C bond lengths. Fe3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There is two shorter (1.92 Å) and two longer (1.99 Å) Fe–C bond length. C3- is bonded in a 7-coordinate geometry to four equivalent Gd3+, two equivalent Fe3+, and one C3- atom. The C–C bond length is 1.40 Å.

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Materials Data on GdCoC2 by Materials Project

GdCoC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. All Gd–C bond lengths are 2.67 Å. Co2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Co–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Gd3+, two equivalent Co2+, and one C+2.50- atom. The C–C bond length is 1.38 Å.

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Materials Data on GdSe2 by Materials Project

GdSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Gd–Se bond distances ranging from 3.00–3.09 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.89 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SeGd5 trigonal bipyramids.

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Materials Data on GdS2 by Materials Project

GdS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Gd–S bond distances ranging from 2.85–2.94 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.75 Å. In the second S+1.50- site, S+1.50- is bonded to five equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2GdTaO6 by Materials Project

Ba2GdTaO6 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 TaO6 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 TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.29 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 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 Ta–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Gd3+, and one Ta5+ atom.

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Materials Data on Ba4GdY(Cu3O7)2 by Materials Project

Ba4GdY(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two 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 2.77–3.07 Å. 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 (2.43 Å) Y–O bond lengths. There are three inequivalent Cu+2.33+ sites. In the first 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 (1.97 Å) Cu–O bond length. 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 1.96–2.29 Å. There are seven inequivalent O2- sites. In the first 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 0–11°. In the second 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 0–11°. In the third 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 fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ 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 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms.

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Materials Data on Gd2Re3Si5 by Materials Project

Gd2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Gd–Si bond distances ranging from 2.84–3.23 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.48–2.55 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.67 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.72 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Gd3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Gd3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
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Materials Data on CsGd(MoO4)2 by Materials Project

CsGd(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.15 Å) and four longer (3.38 Å) Cs–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.54 Å) Gd–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Gd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2Ge(BO4)2 by Materials Project

Gd2Ge(BO4)2 crystallizes in the orthorhombic Pbcn 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 2.30–2.55 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.80 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one B3+, and one Ge4+ atom.

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Materials Data on Cs2RbGdCl6 by Materials Project

Cs2RbGdCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent GdCl6 octahedra. All Cs–Cl bond lengths are 4.12 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent GdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.14 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.67 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Gd3+ atom.

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Materials Data on GdNiC2 by Materials Project

GdNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.67 Å) and four longer (2.70 Å) Gd–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.95 Å) and two longer (2.00 Å) Ni–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Gd3+, two equivalent Ni2+, and one C+2.50- atom. The C–C bond length is 1.37 Å.

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Materials Data on Gd2ZrSe5 by Materials Project

Gd2ZrSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.97–3.14 Å. Zr4+ is bonded to seven Se2- atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.66–2.85 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form distorted SeGd2Zr2 trigonal pyramids that share corners with four equivalent SeGd4Zr square pyramids, corners with four SeGd4Zr trigonal bipyramids, corners with six equivalent SeGd2Zr2 trigonal pyramids, an edgeedge with one SeGd4Zr square pyramid, edges with four SeGd4Zr trigonal bipyramids, and an edgeedge with one SeGd2Zr2 trigonal pyramid. In the second Se2- site, Se2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form distorted SeGd4Zr trigonal bipyramids that share corners with five equivalent SeGd4Zr square pyramids, corners with five SeGd4Zr trigonal bipyramids, corners with four equivalent SeGd2Zr2 trigonal pyramids, edges with two equivalent SeGd4Zr square pyramids, edges with four equivalent SeGd4Zr trigonal bipyramids, and edges with four equivalent SeGd2Zr2 trigonal pyramids. In the third Se2- site, Se2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form SeGd4Zr square pyramids that share corners with nine SeGd4Zr trigonal bipyramids, corners with eight equivalent SeGd2Zr2 trigonal pyramids, edges with two equivalent SeGd4Zr square pyramids, edges with three SeGd4Zr trigonal bipyramids, edges with two equivalent SeGd2Zr2 trigonal pyramids, and a faceface with one SeGd4Zr trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form distorted SeGd4Zr trigonal bipyramids that share corners with four equivalent SeGd4Zr square pyramids, corners with five SeGd4Zr trigonal bipyramids, corners with four equivalent SeGd2Zr2 trigonal pyramids, an edgeedge with one SeGd4Zr square pyramid, edges with four equivalent SeGd4Zr trigonal bipyramids, edges with four equivalent SeGd2Zr2 trigonal pyramids, and a faceface with one SeGd4Zr square pyramid.

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Materials Data on Gd2MgPtO6 by Materials Project

MgGd2PtO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are four shorter (2.08 Å) and two longer (2.10 Å) Mg–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 2.29–2.79 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Gd3+, and one Pt4+ atom to form distorted corner-sharing OGd2MgPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Gd3+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Gd3+, and one Pt4+ atom.

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Materials Data on BaGdCuTe3 by Materials Project

BaGdCuTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.96 Å. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share corners with two equivalent GdTe6 octahedra, edges with two equivalent GdTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.06 Å) and four longer (3.13 Å) Gd–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with four equivalent GdTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.73 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Gd3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Gd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Gd2NiO4 by Materials Project

Gd2NiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.77 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.18 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ and two equivalent Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing OGd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five equivalent Gd3+ and one Ni2+ atom.

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Materials Data on LiGdS2 by Materials Project

LiGdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent GdS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–S bond lengths are 2.76 Å. Gd3+ is bonded to six equivalent S2- atoms to form GdS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–S bond lengths are 2.76 Å. S2- is bonded to three equivalent Li1+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing SLi3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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