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DOE OSTI2020

Materials Data on LuCo3P2 by Materials Project

LuCo3P2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with four equivalent LuP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent LuP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent LuP6 pentagonal pyramids. There are two shorter (2.80 Å) and four longer (2.91 Å) Lu–P bond lengths. In the second Lu3+ site, Lu3+ is bonded to six P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with four LuP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two LuP6 pentagonal pyramids, edges with seven CoP4 tetrahedra, and faces with two equivalent LuP6 pentagonal pyramids. There are a spread of Lu–P bond distances ranging from 2.77–2.84 Å. There are six inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.24 Å) and four longer (2.51 Å) Co–P bond lengths. In the second Co1+ site, Co1+ is bonded in a trigonal planar geometry to three P3- atoms. There are one shorter (2.16 Å) and two longer (2.22 Å) Co–P bond lengths. In the third Co1+ site, Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent LuP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent LuP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.22 Å) Co–P bond lengths. In the fourth Co1+ site, Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent LuP6 pentagonal pyramids, corners with seven CoP4 tetrahedra, edges with three equivalent LuP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.21–2.29 Å. In the fifth Co1+ site, Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six LuP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with four LuP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.35 Å. In the sixth Co1+ site, Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent LuP6 pentagonal pyramids, corners with eleven CoP4 tetrahedra, edges with three LuP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.22–2.32 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Lu3+ and five Co1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four Lu3+ and five Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Co2Si3 by Materials Project

Lu3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five Si4- atoms to form LuSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent LuSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Lu–Si bond distances ranging from 2.82–3.12 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Lu–Si bond distances ranging from 2.87–3.24 Å. Co+1.50+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent LuSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent LuSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.32–2.54 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Lu3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Lu3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuH2ClO2 by Materials Project

LuH2O2Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one LuH2O2Cl sheet 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 a spread of Lu–O bond distances ranging from 2.28–2.37 Å. Both Lu–Cl bond lengths are 2.80 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 0.98 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 distorted L-shaped geometry to two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu10Mn13C18 by Materials Project

(Lu5(Mn2C3)3)2Mn crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Lu5(Mn2C3)3 framework. In the Lu5(Mn2C3)3 framework, there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight C+3.11- atoms. There are four shorter (2.41 Å) and four longer (2.57 Å) Lu–C bond lengths. In the second Lu3+ site, Lu3+ is bonded to six equivalent C+3.11- atoms to form distorted corner-sharing LuC6 pentagonal pyramids. There are three shorter (2.53 Å) and three longer (2.60 Å) Lu–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.86 Å) and one longer (2.04 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Lu3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CLu4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Lu3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2S3 by Materials Project

Lu2S3 is Stibnite structured and 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 seven S2- atoms to form a mixture of distorted corner and edge-sharing LuS7 pentagonal bipyramids. There are a spread of Lu–S bond distances ranging from 2.69–2.77 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Lu–S bond distances ranging from 2.76–2.81 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Lu3+ atoms to form a mixture of distorted corner and edge-sharing SLu5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Lu3+ atoms to form a mixture of distorted corner and edge-sharing SLu5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LuC2O6F by Materials Project

Na2LuC2O6F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.26–2.58 Å. The Na–F bond length is 2.46 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.96 Å. Lu3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.41 Å. There are one shorter (2.20 Å) and one longer (2.24 Å) Lu–F bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Lu3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Lu3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2MgS4 by Materials Project

MgLu2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four LuS6 octahedra, edges with four LuS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are three shorter (2.62 Å) and two longer (2.67 Å) Mg–S bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six LuS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–S bond distances ranging from 2.66–2.77 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four LuS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–S bond distances ranging from 2.62–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Lu3+ atoms to form a mixture of edge and corner-sharing SLu2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Lu3+ atoms to form SLu3Mg2 square pyramids that share corners with two equivalent SLu2Mg3 square pyramids and edges with five SLu3Mg2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Ga2O5 by Materials Project

Lu2Ga2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.50 Å. In the second Lu3+ site, Lu3+ is bonded to twelve O2- atoms to form LuO12 cuboctahedra that share corners with four equivalent LuO12 cuboctahedra, faces with four equivalent LuO12 cuboctahedra, and faces with eight equivalent GaO5 square pyramids. There are eight shorter (2.64 Å) and four longer (2.75 Å) Lu–O bond lengths. Ga2+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five equivalent GaO5 square pyramids and faces with four equivalent LuO12 cuboctahedra. There is four shorter (1.96 Å) and one longer (2.01 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Lu3+ and two equivalent Ga2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Lu3+ and two equivalent Ga2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmLuSe3 by Materials Project

LuSmSe3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with three equivalent LuSe6 octahedra, corners with two equivalent SmSe7 pentagonal bipyramids, and edges with four equivalent LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Lu–Se bond distances ranging from 2.74–2.85 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with three equivalent LuSe6 octahedra, a cornercorner with one SmSe7 pentagonal bipyramid, edges with four equivalent LuSe6 octahedra, and edges with two equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Lu–Se bond distances ranging from 2.75–2.87 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share corners with three LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Sm–Se bond distances ranging from 2.88–3.08 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.00–3.14 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Lu3+ atoms to form distorted SeLu4 trigonal pyramids that share corners with three equivalent SeSm2Lu3 square pyramids, corners with four equivalent SeSm3Lu2 trigonal bipyramids, corners with seven SeLu4 trigonal pyramids, an edgeedge with one SeSm3Lu2 trigonal bipyramid, and edges with two equivalent SeLu4 trigonal pyramids. In the second Se2- site, Se2- is bonded to two equivalent Lu3+ and three Sm3+ atoms to form distorted SeSm3Lu2 trigonal bipyramids that share corners with two equivalent SeSm2Lu3 square pyramids, corners with eight SeLu4 trigonal pyramids, an edgeedge with one SeSm2Lu3 square pyramid, edges with two equivalent SeSm3Lu2 trigonal bipyramids, and edges with three SeLu4 trigonal pyramids. In the third Se2- site, Se2- is bonded to two equivalent Lu3+ and two Sm3+ atoms to form distorted SeSm2Lu2 trigonal pyramids that share corners with two equivalent SeSm2Lu3 square pyramids, corners with three equivalent SeSm3Lu2 trigonal bipyramids, corners with seven SeLu4 trigonal pyramids, and edges with three equivalent SeSm2Lu3 square pyramids. In the fourth Se2- site, Se2- is bonded to three equivalent Lu3+ and two equivalent Sm3+ atoms to form distorted SeSm2Lu3 square pyramids that share corners with two equivalent SeSm3Lu2 trigonal bipyramids, corners with five SeLu4 trigonal pyramids, edges with four equivalent SeSm2Lu3 square pyramids, an edgeedge with one SeSm3Lu2 trigonal bipyramid, and edges with three equivalent SeSm2Lu2 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the sixth Se2- site, Se2- is bonded to one Lu3+ and three equivalent Sm3+ atoms to form distorted SeSm3Lu trigonal pyramids that share a cornercorner with one SeSm3Lu2 trigonal bipyramid, corners with eight SeLu4 trigonal pyramids, edges with two equivalent SeSm3Lu2 trigonal bipyramids, and edges with two equivalent SeSm3Lu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Mn3Sb3O14 by Materials Project

Lu2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to eight O2- atoms to form distorted LuO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.18–2.48 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 2.22–2.53 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.24–2.55 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (1.95 Å) and four longer (2.07 Å) Mn–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent LuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.98 Å) and four longer (2.00 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent LuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.95–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Lu3+ and two equivalent Mn+2.33+ atoms to form corner-sharing OLu2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.33+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, one Mn+2.33+, and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Se3 by Materials Project

Lu2Se3 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 Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Lu–Se bond distances ranging from 2.81–2.84 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Lu–Se bond distances ranging from 2.81–2.83 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuOF by Materials Project

LuOF is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded to four equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing LuO4F3 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.18–2.23 Å. There are a spread of Lu–F bond distances ranging from 2.24–2.38 Å. O2- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2PbSe4 by Materials Project

Lu2PbSe4 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 Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Lu–Se bond distances ranging from 2.79–2.86 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Lu–Se bond distances ranging from 2.76–2.86 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.20–3.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Lu3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Lu3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Lu3+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Lu8Ni4O21 by Materials Project

Ba5Lu8Ni4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.83 Å) and eight longer (2.88 Å) Ba–O bond lengths. 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 corners with three LuO7 pentagonal bipyramids, corners with two equivalent NiO5 trigonal bipyramids, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent NiO5 trigonal bipyramids, and faces with two equivalent LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.25–2.39 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 LuO7 pentagonal bipyramids, corners with two equivalent NiO5 trigonal bipyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one NiO5 trigonal bipyramid, and a faceface with one NiO5 trigonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.23–2.37 Å. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with four LuO7 pentagonal bipyramids, edges with three LuO7 pentagonal bipyramids, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Lu3+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Ni2+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Lu3+ atoms to form distorted corner-sharing OBa2Lu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+, one Lu3+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OBa4LuNi octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAsSe by Materials Project

LuAsSe is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Se2- atoms. There are a spread of Lu–As bond distances ranging from 3.04–3.10 Å. There are a spread of Lu–Se bond distances ranging from 2.86–2.98 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.59–2.87 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbLuSO2 by Materials Project

LuYbSO2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to three equivalent S2- and four O2- atoms to form distorted edge-sharing LuS3O4 trigonal pyramids. All Lu–S bond lengths are 2.95 Å. There are one shorter (2.12 Å) and three longer (2.18 Å) Lu–O bond lengths. Yb3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four O2- atoms. All Yb–S bond lengths are 3.00 Å. There are three shorter (2.24 Å) and one longer (2.41 Å) Yb–O bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Lu3+ and three equivalent Yb3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Yb3+ atoms to form OYb3Lu tetrahedra that share corners with six equivalent OYb3Lu tetrahedra and edges with three equivalent OYbLu3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Yb3+ atom to form distorted OYbLu3 trigonal pyramids that share corners with six equivalent OYbLu3 trigonal pyramids and edges with three equivalent OYb3Lu tetrahedra.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Development of Fast Algorithms Using Recursion, Nesting and Iterations for Computational Electromagnetics

In the first phase of our work, we have concentrated on laying the foundation to develop fast algorithms, including the use of recursive structure like the recursive aggregate interaction matrix algorithm (RAIMA), the nested equivalence principle algorithm (NEPAL), the ray-propagation fast multipole algorithm (RPFMA), and the multi-level fast multipole algorithm (MLFMA). We have also investigated the use of curvilinear patches to build a basic method of moments code where these acceleration techniques can be used later. In the second phase, which is mainly reported on here, we have concentrated on implementing three-dimensional NEPAL on a massively parallel machine, the Connection Machine CM-5, and have been able to obtain some 3D scattering results. In order to understand the parallelization of codes on the Connection Machine, we have also studied the parallelization of 3D finite-difference time-domain (FDTD) code with PML material absorbing boundary condition (ABC). We found that simple algorithms like the FDTD with material ABC can be parallelized very well allowing us to solve within a minute a problem of over a million nodes. In addition, we have studied the use of the fast multipole method and the ray-propagation fast multipole algorithm to expedite matrix-vector multiplication in a conjugate-gradient solution to integral equations of scattering. We find that these methods are faster than LU decomposition for one incident angle, but are slower than LU decomposition when many incident angles are needed as in the monostatic RCS calculations.

Chew, W. C.↗
DOE OSTI2024

Engineering collinear magnetization in hexagonal LuFeO 3 and magnetoelectric control of skyrmions in hexagonal 2D epilayers

Cubic, perovskite-structure ABO 3- and A 1–x A’ x BO 3 -type oxides have been investigated extensively while their hexagonal structure versions have not, even though they are multiferroic and can form heterostructures with hexagonal 2D materials. In particular, multiferroic 2D epilayers may lead to strong magnetoelectric coupling. Hexagonal RFeO 3 ferrites, where R is a rare-earth element (Lu, Yb, etc.), are excellent candidates, but their ferromagnetism isweak. In this paper, we employ density-functional-theory (DFT) calculations and first show that heavy electron doping of hexagonal LuFeO 3 (h-LFO), namely Lu 1–x Hf x FeO 3 (h-LHFO), leads to spin-disproportionation of the Fe sublattices and, especially for x = 1/2 and 2/3, to robust, room-temperature, out-of-plane, collinear ferrimagnetism that is stabilized by a Jahn-Teller metal-to-insulator transition. We then show that h-LHFO/h-2D heterostructures, where h-2D is the FE/ FM monolayer MnSTe, stabilize skyrmions without an external magnetic field and control their chirality by an external electric field through the h-LHFO polarization, opening up a new realm for magnetoelectric applications.

36 MATERIALS SCIENCE↗