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DOE OSTI2020

Materials Data on GdNbO4 by Materials Project

GdNbO4 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 2.37–2.47 Å. Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdH6C4NO9 by Materials Project

GdC4H2O9NH4 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two ammonium molecules and one GdC4H2O9 sheet oriented in the (0, 1, 0) direction. In the GdC4H2O9 sheet, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.48 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbGdSe2 by Materials Project

RbGdSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Se2- atoms to form distorted RbSe6 octahedra that share corners with six equivalent GdSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Rb–Se bond lengths are 3.47 Å. Gd3+ is bonded to six equivalent Se2- atoms to form GdSe6 octahedra that share corners with six equivalent RbSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Gd–Se bond lengths are 2.94 Å. Se2- is bonded to three equivalent Rb1+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing SeRb3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Gd2Mo2C3 by Materials Project

Gd2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded to five C4- atoms to form GdC5 square pyramids that share corners with two equivalent GdC5 square pyramids, corners with seven equivalent MoC4 tetrahedra, edges with five equivalent GdC5 square pyramids, and edges with three equivalent MoC4 tetrahedra. There are a spread of Gd–C bond distances ranging from 2.47–2.58 Å. Mo3+ is bonded to four C4- atoms to form distorted MoC4 tetrahedra that share corners with seven equivalent GdC5 square pyramids, corners with three equivalent MoC4 tetrahedra, edges with three equivalent GdC5 square pyramids, and edges with two equivalent MoC4 tetrahedra. There are a spread of Mo–C bond distances ranging from 2.07–2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Gd3+ and two equivalent Mo3+ atoms to form CGd4Mo2 octahedra that share corners with six equivalent CGd3Mo3 octahedra and edges with eight CGd4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 11–29°. In the second C4- site, C4- is bonded to three equivalent Gd3+ and three equivalent Mo3+ atoms to form a mixture of edge and corner-sharing CGd3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 11–29°.

36 MATERIALS SCIENCE↗
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Materials Data on RbGd2CuS4 by Materials Project

RbGd2CuS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.77 Å. Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with three equivalent GdS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent GdS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are a spread of Gd–S bond distances ranging from 2.74–2.87 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent GdS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.34 Å) and two longer (2.36 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+ and four equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SRb2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 4–46°. In the second S2- site, S2- is bonded to two equivalent Rb1+, three equivalent Gd3+, and one Cu1+ atom to form distorted SRb2Gd3Cu octahedra that share corners with six SRb2Gd4 octahedra, edges with seven SRb2Gd4 octahedra, and a faceface with one SRb2Gd3Cu octahedra. The corner-sharing octahedra tilt angles range from 4–67°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Gd3+, and two equivalent Cu1+ atoms.

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Materials Data on KNaGdNbO5 by Materials Project

KNaGdNbO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.88 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids. There are four shorter (2.30 Å) and one longer (2.34 Å) Na–O bond lengths. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.45 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids. There is one shorter (1.88 Å) and four longer (1.98 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+, one Na1+, and one Nb5+ atom to form distorted OK4NaNb octahedra that share corners with four equivalent OK4NaNb octahedra, corners with eight equivalent ONaGd2Nb tetrahedra, and edges with four equivalent OK4NaNb octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded to one Na1+, two equivalent Gd3+, and one Nb5+ atom to form distorted ONaGd2Nb tetrahedra that share corners with two equivalent OK4NaNb octahedra, corners with ten equivalent ONaGd2Nb tetrahedra, and edges with five equivalent ONaGd2Nb tetrahedra. The corner-sharing octahedra tilt angles range from 70–72°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3GdF6 by Materials Project

K3GdF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.67–3.19 Å. In the second K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent GdF6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of K–F bond distances ranging from 2.61–2.71 Å. Gd3+ is bonded to six F1- atoms to form GdF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Gd–F bond distances ranging from 2.23–2.25 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one Gd3+ atom to form distorted corner-sharing FK3Gd tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Gd3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2Si2O7 by Materials Project

Gd2Si2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with three equivalent GdO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.56 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent GdO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent GdO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent GdO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Gd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Gd3+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2GdReO6 by Materials Project

Sr2GdReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m 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 SrO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent ReO6 octahedra. All Sr–O bond lengths are 2.98 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.24 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Gd3+, and one Re5+ atom.

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Materials Data on Gd3Al5O12 by Materials Project

Gd3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.35 Å) and four longer (2.50 Å) Gd–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSnF7 by Materials Project

GdSnF7 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 2.23–2.42 Å. Sn4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 1.99–2.01 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 bent 150 degrees geometry to one Gd3+ and one Sn4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Gd3+ and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Sn4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaGdTiO4 by Materials Project

NaGdTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are one shorter (2.32 Å) and four longer (2.65 Å) Na–O bond lengths. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.69 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent Gd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdAl3(BO3)4 by Materials Project

GdAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.36 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on KGd2CuS4 by Materials Project

KGd2CuS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.76 Å. Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with three equivalent GdS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent GdS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–37°. There are a spread of Gd–S bond distances ranging from 2.74–2.85 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent GdS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.34 Å) and two longer (2.37 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+, three equivalent Gd3+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing SK2Gd3Cu octahedra. The corner-sharing octahedra tilt angles range from 3–65°. In the second S2- site, S2- is bonded to two equivalent K1+ and four equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing SK2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 3–46°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Gd3+, and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KGdS2 by Materials Project

KGdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent GdS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–S bond lengths are 3.21 Å. Gd3+ is bonded to six equivalent S2- atoms to form GdS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Gd–S bond lengths are 2.80 Å. S2- is bonded to three equivalent K1+ and three equivalent Gd3+ atoms to form a mixture of corner and edge-sharing SK3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGdSe2 by Materials Project

LiGdSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with six equivalent GdSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Li–Se bond lengths are 2.86 Å. Gd3+ is bonded to six equivalent Se2- atoms to form GdSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Gd–Se bond lengths are 2.90 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Gd3+ atoms to form a mixture of corner and edge-sharing SeLi3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2ReO5 by Materials Project

Gd2ReO5 crystallizes in the tetragonal P4/n 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 2.29–2.67 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. In the second Re4+ site, Re4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with twelve equivalent OGd3Re tetrahedra and edges with two equivalent OGd4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Re4+ atom. In the fourth O2- site, O2- is bonded to three equivalent Gd3+ and one Re4+ atom to form a mixture of distorted edge and corner-sharing OGd3Re tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Li6Gd(BO3)3 by Materials Project

Li6Gd(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.75 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GdO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, an edgeedge with one GdO8 hexagonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GdO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one GdO8 hexagonal bipyramid, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent GdO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one GdO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent GdO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent GdO8 hexagonal bipyramids, an edgeedge with one LiO4 tetrahedra, and edges with four LiO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.35–2.57 Å. There are three 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 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the third 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 1.36–1.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted edge-sharing OLi4B trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, two equivalent Gd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded to three Li1+, one Gd3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi3GdB trigonal bipyramids. In the seventh O2- site, O2- is bonded to three Li1+, one Gd3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi3GdB trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Gd3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom.

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