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Materials Data on Lu3TaO7 by Materials Project

Lu3TaO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.36 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Lu–O bond distances ranging from 2.18–2.59 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Ta5+ atom to form distorted OLu3Ta tetrahedra that share corners with four equivalent OLu4 tetrahedra and edges with four OLu3Ta tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra.

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Materials Data on Lu2P4O13 by Materials Project

Lu2P4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.12–2.34 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.12–2.33 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Lu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom.

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Materials Data on LuIO by Materials Project

LuOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LuOI sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Lu–O bond lengths are 2.20 Å. All Lu–I bond lengths are 3.34 Å. O2- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing OLu4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Lu3+ atoms.

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Materials Data on Lu2Ni12As7 by Materials Project

Lu2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent As3- atoms to form distorted LuAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent LuAs6 pentagonal pyramids. All Lu–As bond lengths are 2.94 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent As3- atoms to form distorted LuAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent LuAs6 pentagonal pyramids. All Lu–As bond lengths are 2.94 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four LuAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one LuAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.28–2.37 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LuAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three LuAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.40 Å) Ni–As bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LuAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three LuAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.31–2.41 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four LuAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one LuAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.44–2.60 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.25+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Ni+1.25+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Ni+1.25+ atoms.

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Materials Data on LuBrO by Materials Project

LuOBr crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LuOBr sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Lu–O bond lengths are 2.18 Å. All Lu–Br bond lengths are 3.13 Å. O2- is bonded to four equivalent Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Lu3+ atoms.

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Materials Data on Lu2Ni12P7 by Materials Project

Lu2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent LuP6 pentagonal pyramids. All Lu–P bond lengths are 2.84 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent LuP6 pentagonal pyramids. All Lu–P bond lengths are 2.83 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LuP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one LuP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.16–2.30 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LuP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.32 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three LuP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.22–2.33 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four LuP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LuP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.53 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Ni+1.25+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.25+ atoms.

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Materials Data on LuH2ClO2 by Materials Project

LuH2O2Cl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LuH2O2Cl sheets oriented in the (0, 0, 1) direction. Lu3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are three shorter (2.28 Å) and three longer (2.36 Å) Lu–O bond lengths. Both Lu–Cl bond lengths are 2.81 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Lu3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Lu3+ and one H1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Lu3+ atoms.

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Materials Data on Ba(LuS2)2 by Materials Project

Ba(LuS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.35 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Lu–S bond distances ranging from 2.66–2.74 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Lu–S bond distances ranging from 2.69–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 trigonal bipyramids.

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Materials Data on EuLu2O4 by Materials Project

EuLu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, 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 50–64°. There are a spread of Lu–O bond distances ranging from 2.18–2.31 Å. In the second Lu3+ site, 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 50–64°. There are a spread of Lu–O bond distances ranging from 2.21–2.28 Å. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.57–2.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing OEu2Lu3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Lu3+ and two equivalent Eu2+ atoms. In the third O2- site, O2- is bonded to three equivalent Lu3+ and two equivalent Eu2+ atoms to form a mixture of edge and corner-sharing OEu2Lu3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Lu3+ and two equivalent Eu2+ atoms.

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Materials Data on Lu2Fe2Si2C by Materials Project

Lu2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded in a distorted water-like geometry to five equivalent Si4- and two equivalent C4- atoms. There are three shorter (2.96 Å) and two longer (2.98 Å) Lu–Si bond lengths. Both Lu–C bond lengths are 2.52 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.27 Å) and one longer (2.30 Å) Fe–Si bond lengths. The Fe–C bond length is 1.78 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Lu3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.61 Å. C4- is bonded to four equivalent Lu3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CLu4Fe2 octahedra.

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Materials Data on LuB2C by Materials Project

LuB2C crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent B and six equivalent C3- atoms. There are four shorter (2.53 Å) and four longer (2.59 Å) Lu–B bond lengths. There are four shorter (2.74 Å) and two longer (2.78 Å) Lu–C bond lengths. B is bonded in a distorted single-bond geometry to four equivalent Lu3+ and one C3- atom. The B–C bond length is 1.61 Å. C3- is bonded in a 2-coordinate geometry to six equivalent Lu3+ and two equivalent B atoms.

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Materials Data on Lu2Te3 by Materials Project

Lu2Te3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LuTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.03 Å) and four longer (3.05 Å) Lu–Te bond lengths. In the second Lu3+ site, Lu3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LuTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Lu–Te bond lengths are 3.03 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms.

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Materials Data on Lu3NbO7 by Materials Project

Lu3NbO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are four shorter (2.21 Å) and two longer (2.23 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.04–2.54 Å. Nb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.19 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with ten OLu4 tetrahedra and edges with four equivalent OLu3Nb tetrahedra. In the second O2- site, O2- is bonded to three Lu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLu3Nb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Nb5+ atoms.

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Materials Data on Lu3Si13Os4 by Materials Project

Lu3Os4Si13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu3+ is bonded in a 12-coordinate geometry to four equivalent Os+1.25- and twelve equivalent Si+0.31- atoms. All Lu–Os bond lengths are 3.10 Å. There are eight shorter (3.14 Å) and four longer (3.19 Å) Lu–Si bond lengths. Os+1.25- is bonded in a 6-coordinate geometry to three equivalent Lu3+ and six equivalent Si+0.31- atoms. All Os–Si bond lengths are 2.42 Å. There are two inequivalent Si+0.31- sites. In the first Si+0.31- site, Si+0.31- is bonded in a 2-coordinate geometry to three equivalent Lu3+, two equivalent Os+1.25-, and one Si+0.31- atom. The Si–Si bond length is 2.77 Å. In the second Si+0.31- site, Si+0.31- is bonded in a cuboctahedral geometry to twelve equivalent Si+0.31- atoms.

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Materials Data on Na2Lu3Te4(IO4)3 by Materials Project

Na2Lu3Te4(O4I)3 is Zircon-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to four O2- and four I1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.93 Å. There are a spread of Na–I bond distances ranging from 3.32–3.42 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.49 Å. In the second Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.47 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two Lu3+, and one Te4+ atom to form distorted corner-sharing ONaLu2Te tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Lu3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to one Na1+, two equivalent Lu3+, and one Te4+ atom to form a mixture of edge and corner-sharing ONaLu2Te tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Lu3+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Te4+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Na1+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Na1+ atoms.

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Materials Data on Ba2Lu2CuPtO8 by Materials Project

Ba2Lu2PtCuO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.24 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.25–2.40 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Lu–O bond distances ranging from 2.21–2.46 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent LuO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, and faces with two LuO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.09 Å. Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent LuO7 pentagonal bipyramids, and edges with three LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cu–O bond distances ranging from 2.00–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Lu3+, one Pt5+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3LuCuPt octahedra. The corner-sharing octahedra tilt angles range from 54–68°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Lu3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pt5+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded to three Ba2+, two Lu3+, and one Pt5+ atom to form a mixture of distorted corner and face-sharing OBa3Lu2Pt octahedra. The corner-sharing octahedra tilt angles range from 3–68°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+, two Lu3+, and one Pt5+ atom.

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DOE OSTI2020

Materials Data on Lu2Co12P7 by Materials Project

Lu2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with twelve CoP4 tetrahedra, and faces with two equivalent LuP6 pentagonal pyramids. All Lu–P bond lengths are 2.82 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, edges with three equivalent CoP5 trigonal bipyramids, and faces with two equivalent LuP6 pentagonal pyramids. All Lu–P bond lengths are 2.80 Å. There are four inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three LuP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.22–2.30 Å. In the second Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four LuP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one LuP6 pentagonal pyramid, edges with three CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.13–2.26 Å. In the third Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with three LuP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one CoP5 trigonal bipyramid. There are a spread of Co–P bond distances ranging from 2.22–2.28 Å. In the fourth Co+1.25+ site, Co+1.25+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four LuP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, an edgeedge with one LuP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.23–2.55 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.25+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Sb4Au3 by Materials Project

Lu3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Lu3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All Lu–Au bond lengths are 3.02 Å. There are four shorter (3.35 Å) and four longer (3.48 Å) Lu–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.78 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Lu3+ and three equivalent Au1- atoms.

36 MATERIALS SCIENCE↗