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DOE OSTI2020

Materials Data on LuUB8 by Materials Project

ULuB8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U3+ is bonded in a 12-coordinate geometry to eighteen B+0.75- atoms. There are a spread of U–B bond distances ranging from 2.69–2.97 Å. Lu3+ is bonded in a 4-coordinate geometry to eighteen B+0.75- atoms. There are a spread of Lu–B bond distances ranging from 2.69–3.05 Å. There are five inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to two equivalent U3+, two equivalent Lu3+, and five B+0.75- atoms. There are a spread of B–B bond distances ranging from 1.68–1.84 Å. In the second B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to two equivalent U3+, two equivalent Lu3+, and five B+0.75- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) B–B bond length. In the third B+0.75- site, B+0.75- is bonded in a 1-coordinate geometry to two equivalent U3+, two equivalent Lu3+, and five B+0.75- atoms. The B–B bond length is 1.58 Å. In the fourth B+0.75- site, B+0.75- is bonded in a distorted trigonal planar geometry to four equivalent U3+, two equivalent Lu3+, and three B+0.75- atoms. The B–B bond length is 1.72 Å. In the fifth B+0.75- site, B+0.75- is bonded in a distorted trigonal planar geometry to two equivalent U3+, four equivalent Lu3+, and three B+0.75- atoms. The B–B bond length is 1.75 Å.

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Materials Data on LuTl(WO4)2 by Materials Project

LuTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.27 Å. W6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–O bond distances ranging from 1.84–2.14 Å. Tl1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+, one W6+, and one Tl1+ atom.

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Materials Data on LuCuPbSe3 by Materials Project

LuCuPbSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.82 Å) and four longer (2.83 Å) Lu–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent LuSe6 octahedra. There are two shorter (2.46 Å) and two longer (2.52 Å) Cu–Se bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.62 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Lu3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms.

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Materials Data on LuNpO3 by Materials Project

NpLuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent LuO6 octahedra. All Np–O bond lengths are 2.97 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Lu3+ atoms.

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Materials Data on EuLuO3 by Materials Project

EuLuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.13 Å. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent LuO6 octahedra. All Eu–O bond lengths are 3.01 Å. O2- is bonded in a linear geometry to two equivalent Lu3+ and four equivalent Eu3+ atoms.

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Materials Data on LuBiTe3 by Materials Project

LuBiTe3 is Calaverite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three LuBiTe3 sheets oriented in the (0, 0, 1) direction. Lu3+ is bonded to six Te2- atoms to form LuTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent LuTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.97 Å) and three longer (3.15 Å) Lu–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent LuTe6 octahedra, edges with three equivalent LuTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (3.05 Å) and three longer (3.35 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Lu3+ and three equivalent Bi3+ atoms to form distorted edge-sharing TeLu3Bi3 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms.

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Materials Data on Ba2LuBiO6 by Materials Project

Ba2LuBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3 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 LuO6 octahedra, and faces with four equivalent BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.15 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Lu–O bond lengths are 2.18 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Bi–O bond lengths are 2.13 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Lu3+, and one Bi5+ atom.

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Materials Data on LuFeCuO4 by Materials Project

LuFeCuO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with three equivalent FeO5 trigonal bipyramids, corners with three equivalent CuO5 trigonal bipyramids, and edges with six equivalent LuO6 octahedra. There are three shorter (2.20 Å) and three longer (2.30 Å) Lu–O bond lengths. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent CuO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Cu–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Cu2+ atom to form OLu3Cu tetrahedra that share corners with nine OLu3Cu tetrahedra, corners with four OFe3Cu trigonal pyramids, and edges with three equivalent OLu3Fe tetrahedra. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Fe3+ atom to form distorted OLu3Fe tetrahedra that share corners with nine OLu3Cu tetrahedra, corners with four OFe3Cu trigonal pyramids, and edges with three equivalent OLu3Cu tetrahedra. In the third O2- site, O2- is bonded to three equivalent Fe3+ and one Cu2+ atom to form OFe3Cu trigonal pyramids that share corners with four OLu3Cu tetrahedra, corners with six equivalent OFe3Cu trigonal pyramids, and edges with three equivalent OFeCu3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Fe3+ and three equivalent Cu2+ atoms to form OFeCu3 trigonal pyramids that share corners with four OLu3Cu tetrahedra, corners with six equivalent OFeCu3 trigonal pyramids, and edges with three equivalent OFe3Cu trigonal pyramids.

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Materials Data on CsLu(NbBr3)6 by Materials Project

CsLu(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.07 Å) and six longer (4.14 Å) Cs–Br bond lengths. Lu3+ is bonded to six equivalent Br1- atoms to form LuBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Lu–Br bond lengths are 2.80 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one LuBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–3.01 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cs1+, one Lu3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

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Materials Data on LuZr6(PO4)9 by Materials Project

LuZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Lu–O bond lengths are 2.30 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.25 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

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Materials Data on Sr2LuTaO6 by Materials Project

Sr2LuTaO6 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 LuO6 octahedra, and faces with four equivalent TaO6 octahedra. All Sr–O bond lengths are 2.94 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.16 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Lu3+, and one Ta5+ atom.

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Materials Data on LiLu(WO4)2 by Materials Project

LiLu(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.64 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Lu–O bond distances ranging from 2.19–2.25 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LuO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Lu3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Lu3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent W6+ atoms.

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Materials Data on Na3LuBr6 by Materials Project

Na3LuBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six equivalent LuBr6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Na–Br bond distances ranging from 2.90–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 3.00–3.69 Å. Lu3+ is bonded to six Br1- atoms to form LuBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Lu–Br bond distances ranging from 2.73–2.77 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Na1+ and one Lu3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Lu trigonal pyramids. In the second Br1- site, Br1- is bonded to three Na1+ and one Lu3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Lu trigonal pyramids. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Lu3+ atom.

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Materials Data on K3LuF6 by Materials Project

K3LuF6 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 to six F1- atoms to form KF6 octahedra that share corners with six equivalent LuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of K–F bond distances ranging from 2.60–2.66 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.31 Å. Lu3+ is bonded to six F1- atoms to form LuF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are four shorter (2.13 Å) and two longer (2.14 Å) Lu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Lu3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Lu3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Lu3+ atom.

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Materials Data on LuZnFeO4 by Materials Project

LuZnFeO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with three equivalent FeO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. All Lu–O bond lengths are 2.23 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are four shorter (1.98 Å) and one longer (2.02 Å) Fe–O bond lengths. Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with four OLu3Zn tetrahedra, corners with six equivalent OZnFe3 trigonal pyramids, and edges with three equivalent OZn3Fe tetrahedra. In the second O2- site, O2- is bonded to one Fe3+ and three equivalent Zn2+ atoms to form OZn3Fe tetrahedra that share corners with ten OZn3Fe tetrahedra and edges with three equivalent OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Lu3+ and one Zn2+ atom to form OLu3Zn tetrahedra that share corners with twelve OZn3Fe tetrahedra, a cornercorner with one OZnFe3 trigonal pyramid, and edges with three equivalent OLu3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Lu3+ and one Fe3+ atom to form OLu3Fe tetrahedra that share corners with ten OZn3Fe tetrahedra, corners with three equivalent OZnFe3 trigonal pyramids, and edges with three equivalent OLu3Zn tetrahedra.

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Materials Data on LuHO2 by Materials Project

LuO(OH) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Lu–O bond distances ranging from 2.16–2.34 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OLu3H tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Lu3+ and one H1+ atom.

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Materials Data on La3Lu2(GaO4)3 by Materials Project

La3Lu2Ga3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Lu–O bond lengths are 2.19 Å. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.62 Å) La–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent La3+, and one Ga3+ atom.

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Materials Data on BaLuFe4O7 by Materials Project

BaLuFe4O7 crystallizes in the cubic F-43m 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, edges with twelve equivalent FeO4 tetrahedra, and faces with four equivalent LuO6 octahedra. All Ba–O bond lengths are 3.18 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra and faces with four equivalent BaO12 cuboctahedra. All Lu–O bond lengths are 2.20 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LuO6 octahedra, corners with six equivalent FeO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.96 Å) and one longer (2.01 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Lu3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.

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