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DOE OSTI2020

Materials Data on GdClO by Materials Project

GdOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Gd–O bond lengths are 2.29 Å. There are one shorter (3.08 Å) and four longer (3.12 Å) Gd–Cl bond lengths. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2NCl3 by Materials Project

Gd2NCl3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Cl1- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Gd–N bond lengths. There are a spread of Gd–Cl bond distances ranging from 2.78–3.00 Å. N3- is bonded to four equivalent Gd3+ atoms to form distorted edge-sharing NGd4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdCBr by Materials Project

GdCBr crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one GdCBr sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 8-coordinate geometry to five equivalent C2- and three equivalent Br1- atoms. There are a spread of Gd–C bond distances ranging from 2.37–2.69 Å. There are two shorter (2.93 Å) and one longer (3.08 Å) Gd–Br bond lengths. C2- is bonded in a 6-coordinate geometry to five equivalent Gd3+ and one C2- atom. The C–C bond length is 1.33 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2CCl2 by Materials Project

Gd2CCl2 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Gd2CCl2 sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded to three equivalent C4- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing GdC3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–C bond lengths are 2.58 Å. All Gd–Cl bond lengths are 2.80 Å. C4- is bonded to six equivalent Gd3+ atoms to form edge-sharing CGd6 octahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdBrO by Materials Project

GdOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one GdOBr sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Gd–O bond lengths are 2.28 Å. All Gd–Br bond lengths are 3.22 Å. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Gd4B3C4 by Materials Project

Gd4B3C4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Gd4B3C4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing GdC5 square pyramids. There are a spread of Gd–C bond distances ranging from 2.58–2.70 Å. In the second Gd3+ site, Gd3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing GdC5 square pyramids. There are a spread of Gd–C bond distances ranging from 2.30–2.59 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a linear geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.48 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to five Gd3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CGd5B octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second C+3.75- site, C+3.75- is bonded to five Gd3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CGd5B octahedra. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
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Materials Data on Gd3ReO7 by Materials Project

Gd3ReO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.67 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent ReO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Gd–O bond distances ranging from 2.26–2.78 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.91 Å) and four longer (2.00 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Gd3+ and two equivalent Re5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2B4O9 by Materials Project

Gd2B4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.68 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.73 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.56 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Gd3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Gd3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Gd3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Gd3+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SrGd2O4 by Materials Project

SrGd2O4 crystallizes in the orthorhombic Pnma 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 2.64–2.97 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Gd–O bond distances ranging from 2.25–2.43 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Gd3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Gd3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OSr2Gd3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Gd3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Gd3GaO6 by Materials Project

Gd3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.32–2.49 Å. In the second 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 2.25–2.63 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid and an edgeedge with one GdO7 pentagonal bipyramid. There is one shorter (1.86 Å) and three longer (1.89 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ga3+ atom to form distorted OGd3Ga tetrahedra that share corners with eight equivalent OGd4 tetrahedra, corners with four equivalent OGd3Ga trigonal pyramids, and edges with two equivalent OGd3Ga trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Gd3+ and one Ga3+ atom. In the third O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd3Ga tetrahedra, corners with six equivalent OGd3Ga trigonal pyramids, edges with three equivalent OGd4 tetrahedra, and an edgeedge with one OGd3Ga trigonal pyramid. In the fourth O2- site, O2- is bonded to three Gd3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OGd3Ga trigonal pyramids.

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Materials Data on GdSF by Materials Project

GdSF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. All Gd–S bond lengths are 2.86 Å. All Gd–F bond lengths are 2.50 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Gd3+ atoms. F1- is bonded to four equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing FGd4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on NaGdTiNbO6F by Materials Project

NaGdTiNbO6F crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are two shorter (2.57 Å) and four longer (2.74 Å) Na–O bond lengths. Both Na–F bond lengths are 2.24 Å. Gd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.77 Å. Both Gd–F bond lengths are 2.28 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–47°. There are four shorter (2.00 Å) and two longer (2.02 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Gd3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Gd3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. F1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form corner-sharing FNa2Gd2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2SO2 by Materials Project

Gd2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Gd–S bond lengths are 2.92 Å. There are three shorter (2.31 Å) and one longer (2.34 Å) Gd–O bond lengths. S2- is bonded to six equivalent Gd3+ atoms to form distorted SGd6 octahedra that share corners with twelve equivalent OGd4 tetrahedra, edges with six equivalent SGd6 octahedra, and edges with six equivalent OGd4 tetrahedra. O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with six equivalent SGd6 octahedra, corners with six equivalent OGd4 tetrahedra, edges with three equivalent SGd6 octahedra, and edges with three equivalent OGd4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

36 MATERIALS SCIENCE↗
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Materials Data on GdCuSeO by Materials Project

GdOCuSe is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Gd–Se bond lengths are 3.24 Å. All Gd–O bond lengths are 2.29 Å. Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Gd3+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on NaGdO2 by Materials Project

NaGdO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four shorter (2.36 Å) and two longer (2.98 Å) Na–O bond lengths. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent GdO6 octahedra, edges with four equivalent GdO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.34 Å) and four longer (2.36 Å) Gd–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.36 Å) and one longer (2.98 Å) O–Na bond lengths. There are one shorter (2.34 Å) and two longer (2.36 Å) O–Gd bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.36 Å) and one longer (2.98 Å) O–Na bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on GdZr3F15 by Materials Project

GdZr3F15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Gd–F bond distances ranging from 2.29–2.38 Å. In the second Gd3+ site, 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 six inequivalent Zr4+ sites. In the first 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 2.06–2.37 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 2.05–2.32 Å. In the third Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.07 Å. In the fourth 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 2.04–2.32 Å. In the fifth 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 2.06–2.31 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.06 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. 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 two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to one Gd3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to one Gd3+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to one Gd3+ and one Zr4+ atom. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Gd3+ and one Zr4+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsGd(CO3)2 by Materials Project

CsGd(CO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.49 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.63 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 2.35–2.54 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, 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. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Gd3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Gd3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2SiO5 by Materials Project

Gd2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.79 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with six equivalent GdO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.30–2.57 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GdO7 hexagonal pyramids and an edgeedge with one GdO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.

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