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DOE OSTI2020

Materials Data on Cs2LiLuCl6 by Materials Project

Cs2LiLuCl6 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 LiCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All Cs–Cl bond lengths are 3.73 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.68 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.59 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Lu3+ atom.

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Materials Data on CsLu(NbCl3)6 by Materials Project

CsLuNb6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are six shorter (3.90 Å) and six longer (3.91 Å) Cs–Cl bond lengths. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NbCl5 square pyramids. All Lu–Cl bond lengths are 2.63 Å. Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one LuCl6 octahedra and corners with four equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.75 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Lu3+, and one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

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Materials Data on CsLu2Cu3Se5 by Materials Project

CsLu2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.48–3.61 Å. Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share a cornercorner with one LuSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent LuSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Lu–Se bond distances ranging from 2.78–2.89 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent LuSe6 octahedra. There are two shorter (2.39 Å) and two longer (2.71 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent LuSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent LuSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–60°. There are a spread of Cu–Se bond distances ranging from 2.50–2.53 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Lu3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded to one Cs1+, three equivalent Lu3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsLu3Cu2 octahedra. The corner-sharing octahedral tilt angles are 55°. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Lu3+, and three Cu1+ atoms.

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Materials Data on LuCuPbSe3 by Materials Project

LuCuPbSe3 crystallizes in the orthorhombic Pnma 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 four shorter (2.82 Å) and two longer (2.84 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 a spread of Cu–Se bond distances ranging from 2.45–2.51 Å. Pb2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.77 Å. There are three 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. In the third 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 Lu2(CN2)3 by Materials Project

Lu2(CN2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent N3- atoms to form distorted edge-sharing LuN6 octahedra. There are three shorter (2.28 Å) and three longer (2.33 Å) Lu–N bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one C4+ atom.

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Materials Data on Ba2LuRuO6 by Materials Project

Ba2LuRuO6 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 LuO6 octahedra, and faces with four equivalent RuO6 octahedra. All Ba–O bond lengths are 2.96 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.19 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ru5+ atom.

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Materials Data on LuNiBC by Materials Project

LuNiBC crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu3+ is bonded to five equivalent C2- atoms to form a mixture of edge and corner-sharing LuC5 square pyramids. There are one shorter (2.35 Å) and four longer (2.48 Å) Lu–C bond lengths. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CLu5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–B bond lengths are 2.09 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to five equivalent Lu3+ and one B3- atom to form distorted CLu5B octahedra that share corners with four equivalent CLu5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent CLu5B octahedra. The corner-sharing octahedral tilt angles are 4°.

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Materials Data on LuHO2 by Materials Project

LuO(OH) crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.40 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Lu3+ and one H1+ atom.

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Materials Data on Lu2V2O7 by Materials Project

Lu2V2O7 crystallizes in the cubic Fd-3m 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 2.19 Å. V4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.15 Å) and two longer (2.17 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent V4+ atoms to form a mixture of corner and edge-sharing OLu2V2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent V4+ atoms to form a mixture of corner and edge-sharing OV4 tetrahedra.

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Materials Data on LuNbO4 by Materials Project

LuNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.39 Å. Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Nb5+ atom.

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Materials Data on Ba2LuSbO6 by Materials Project

Lu(BaO3)2Sb is alpha Rhenium trioxide-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two antimony molecules, two lutetium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.35 Å) and two longer (2.36 Å) Ba–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. Both O–Ba bond lengths are 2.35 Å.

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Materials Data on NaLu(Pd3O4)2 by Materials Project

LuNaPd6O8 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Na–O bond lengths are 2.66 Å. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Lu–O bond lengths are 2.38 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the second O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids. In the third O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids.

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Materials Data on K3Lu(SiO3)3 by Materials Project

K3Lu(SiO3)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.02 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.00–3.42 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.25 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.21 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.17–2.24 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–56°. There is two shorter (1.61 Å) and two longer (1.68 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Lu3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Lu3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Lu3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Lu3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Lu3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Lu3+, and one Si4+ atom.

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Materials Data on LuNi2B2C by Materials Project

LuNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Lu–C bond lengths are 2.45 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CLu4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Lu3+ and two equivalent B3- atoms to form distorted CLu4B2 octahedra that share corners with four equivalent CLu4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CLu4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Lu2Si5Ru3 by Materials Project

Lu2Ru3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Lu–Si bond distances ranging from 2.81–3.13 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing RuSi6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ru–Si bond distances ranging from 2.43–2.49 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.40 Å) and two longer (2.65 Å) Ru–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Lu3+, three Ru2+, and four Si+2.40- atoms. There are two shorter (2.56 Å) and two longer (2.79 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Lu3+, four equivalent Ru2+, and one Si+2.40- atom. The Si–Si bond length is 2.73 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Lu3+, four Ru2+, and two equivalent Si+2.40- atoms.

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Materials Data on NaLuGeO4 by Materials Project

NaLuGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent LuO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent LuO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Lu–O bond distances ranging from 2.17–2.31 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, an edgeedge with one LuO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Lu3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Lu3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one Ge4+ atom.

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Materials Data on LuCuSe2 by Materials Project

LuCuSe2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent LuSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.78 Å) and three longer (2.92 Å) Lu–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent LuSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–58°. There are three shorter (2.44 Å) and one longer (2.49 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted SeLu3Cu3 octahedra that share corners with six equivalent SeLu3Cu trigonal pyramids, edges with six equivalent SeLu3Cu3 octahedra, and edges with three equivalent SeLu3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Lu3+ and one Cu1+ atom to form distorted SeLu3Cu trigonal pyramids that share corners with six equivalent SeLu3Cu3 octahedra, corners with six equivalent SeLu3Cu trigonal pyramids, and edges with three equivalent SeLu3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–74°.

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Materials Data on K2LuZr(PO4)3 by Materials Project

K2LuZr(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.05–3.36 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.40 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.18 Å) Lu–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Zr–O bond lengths are 2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Lu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Zr4+, and one P5+ atom.

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