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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YLu(BIr)8 by Materials Project

LuY(IrB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Ir and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.20 Å) Lu–Ir bond lengths. There are eight shorter (3.08 Å) and four longer (3.13 Å) Lu–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Ir and twelve B atoms. There are four shorter (2.98 Å) and eight longer (3.21 Å) Y–Ir bond lengths. There are eight shorter (3.08 Å) and four longer (3.13 Å) Y–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Lu, one Y, and five B atoms. There are a spread of Ir–B bond distances ranging from 2.22–2.25 Å. In the second Ir site, Ir is bonded in a 5-coordinate geometry to one Lu, two equivalent Y, and five B atoms. There are four shorter (2.22 Å) and one longer (2.28 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Lu, one Y, five Ir, and one B atom. The B–B bond length is 1.87 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Lu, two equivalent Y, five Ir, and one B atom. The B–B bond length is 1.86 Å.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Partition coefficients of Hf, Zr, and REE between phenocrysts and groundmasses

Partition coefficients of Hf, Zr, and REE between olivine, orthopyroxene, clinopyroxene, plagioclase, garnet, amphibole, ilmenite, phlogopite, and liquid are presented. Samples consist of megacrysts in kimberlite, phenocrysts in alkaline basalts, tholeiitic basalts and andesitic to dacitic rocks, and synthetic garnet and clinopyroxene in Hawaiian tholeiites. The Hf-Lu and Zr-Lu elemental fractionations are as large as the Lu-Sm or Lu-Nd fractionation. The Hf and Zr partition coefficients between mafic phenocrysts and liquids are smaller than the Lu partition coefficients, but are similar to the Nd or Sm partition coefficients. The Hf and Zr partition coefficients between ilmenite, phlogopite, and liquid are larger than the Lu partition coefficients for these minerals and their corresponding liquids. The Hf-Zr elemental fractionation does not occur except for extreme fractionation involving Zr-minerals and extremely low fO2. These data have an important bearing on chronological and petrogenetic tracer studies involving the Lu-Hf isotopic system.

Fujimaki, H.↗
DOE OSTI2020

Materials Data on LuAl2 by Materials Project

LuAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Lu and twelve equivalent Al atoms. All Lu–Lu bond lengths are 3.36 Å. All Lu–Al bond lengths are 3.22 Å. Al is bonded to six equivalent Lu and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlLu6Al6 cuboctahedra. All Al–Al bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNiPb by Materials Project

LuNiPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Ni and six equivalent Pb atoms. There are four shorter (2.96 Å) and one longer (2.99 Å) Lu–Ni bond lengths. There are two shorter (3.12 Å) and four longer (3.25 Å) Lu–Pb bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Pb atoms. All Ni–Pb bond lengths are 2.77 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Pb atoms. All Ni–Pb bond lengths are 2.75 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Lu and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAgPb by Materials Project

LuAgPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to six equivalent Ag and five Pb atoms. There are two shorter (3.30 Å) and four longer (3.60 Å) Lu–Ag bond lengths. There are four shorter (3.17 Å) and one longer (3.23 Å) Lu–Pb bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Lu, two equivalent Ag, and four Pb atoms. Both Ag–Ag bond lengths are 3.18 Å. There are two shorter (2.87 Å) and two longer (2.92 Å) Ag–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Lu and six equivalent Ag atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Zn17 by Materials Project

Lu2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Lu–Zn bond distances ranging from 3.08–3.44 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Lu and nine Zn atoms to form distorted ZnLu3Zn9 cuboctahedra that share corners with twenty-three ZnLu2Zn10 cuboctahedra, edges with ten ZnLu2Zn10 cuboctahedra, and faces with twenty ZnLu3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.53–2.86 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Lu and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.98 Å. In the third Zn site, Zn is bonded to two equivalent Lu and ten Zn atoms to form ZnLu2Zn10 cuboctahedra that share corners with twenty-two ZnLu2Zn10 cuboctahedra, edges with ten ZnLu2Zn10 cuboctahedra, and faces with eighteen ZnLu3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.58 Å. In the fourth Zn site, Zn is bonded to two equivalent Lu and ten Zn atoms to form distorted ZnLu2Zn10 cuboctahedra that share corners with twenty-four ZnLu2Zn10 cuboctahedra, edges with five ZnLu2Zn10 cuboctahedra, and faces with twenty-one ZnLu3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Lu3F17 by Materials Project

Sr4Lu3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.05 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–3.05 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.81 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.03 Å. There are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.29 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.19–2.31 Å. In the third Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.29 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.19–2.47 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.59 Å. In the sixth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.60 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Sr2+ atoms to form a mixture of distorted corner and face-sharing FSr6 octahedra. In the second F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. In the third F1- site, F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve FSr2Lu2 tetrahedra, edges with six FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the fourth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr2Lu2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fifth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the sixth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the seventh F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. In the eighth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the ninth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr2Lu2 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the thirteenth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form distorted FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the fifteenth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr2Lu2 tetrahedra, and a faceface with one FSr6 octahedra. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the twenty-first F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr2Lu2 tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twenty-third F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the twenty-seventh F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form distorted FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-eighth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the twenty-ninth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr2Lu2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. In the thirtieth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the thirty-first F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr2Lu2 tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the thirty-second F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the thirty-third F1- site, F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve FSr3Lu tetrahedra, edges with six FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr4 tetrahedra, and edges with five FSr2Lu2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAgSn by Materials Project

LuAgSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to six equivalent Ag and five Sn atoms. There are two shorter (3.24 Å) and four longer (3.54 Å) Lu–Ag bond lengths. There are four shorter (3.11 Å) and one longer (3.17 Å) Lu–Sn bond lengths. Ag is bonded to six equivalent Lu, two equivalent Ag, and four Sn atoms to form a mixture of distorted corner, edge, and face-sharing AgLu6Ag2Sn4 cuboctahedra. Both Ag–Ag bond lengths are 3.13 Å. There are two shorter (2.81 Å) and two longer (2.87 Å) Ag–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3U by Materials Project

ULu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded to twelve equivalent Lu atoms to form ULu12 cuboctahedra that share corners with six equivalent ULu12 cuboctahedra, corners with twelve equivalent LuLu8U4 cuboctahedra, edges with eighteen equivalent LuLu8U4 cuboctahedra, faces with eight equivalent ULu12 cuboctahedra, and faces with twelve equivalent LuLu8U4 cuboctahedra. There are six shorter (3.39 Å) and six longer (3.45 Å) U–Lu bond lengths. Lu is bonded to four equivalent U and eight equivalent Lu atoms to form LuLu8U4 cuboctahedra that share corners with four equivalent ULu12 cuboctahedra, corners with fourteen equivalent LuLu8U4 cuboctahedra, edges with six equivalent ULu12 cuboctahedra, edges with twelve equivalent LuLu8U4 cuboctahedra, faces with four equivalent ULu12 cuboctahedra, and faces with sixteen equivalent LuLu8U4 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.40–3.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3NbO7 by Materials Project

Lu3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 octahedra tilt angles range from 68–69°. There are a spread of Lu–O bond distances ranging from 2.19–2.24 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Lu–O bond distances ranging from 2.18–2.24 Å. In the third 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 2.05–2.51 Å. In the fourth 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 2.04–2.53 Å. In the fifth 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 2.05–2.50 Å. In the sixth 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 2.04–2.52 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 2.01–2.39 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.40 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with eight OLu4 tetrahedra and edges with four OLu3Nb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with ten OLu4 tetrahedra and edges with three OLu3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Nb5+ atoms. In the fifth 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 sixth 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 seventh 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 eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Lu3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Nb5+ atoms. In the tenth 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 eleventh 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 twelfth 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 thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded to three Lu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLu3Nb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2LuSi2O7F2 by Materials Project

NaCa2LuSi2O7F2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.86 Å. The Na–F bond length is 2.45 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one F1- atom to form NaO3F trigonal pyramids that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one CaO4F square pyramid, a cornercorner with one SiO3F tetrahedra, and a cornercorner with one CaO4F trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.46–2.63 Å. The Na–F bond length is 2.47 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.27 Å) and one longer (2.35 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.35–2.71 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.83 Å. There are a spread of Na–F bond distances ranging from 2.44–2.67 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with three SiO4 tetrahedra, a cornercorner with one CaO4F trigonal bipyramid, a cornercorner with one NaO3F trigonal pyramid, an edgeedge with one CaO4F trigonal bipyramid, and an edgeedge with one SiO3F2 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.16–2.69 Å. The Ca–F bond length is 2.81 Å. In the second Ca2+ site, Ca2+ is bonded to four O2- and one F1- atom to form distorted CaO4F trigonal bipyramids that share a cornercorner with one CaO4F square pyramid, corners with two SiO4 tetrahedra, a cornercorner with one NaO3F trigonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.12–2.46 Å. The Ca–F bond length is 2.29 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- and one F1- atom to form distorted CaO4F trigonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one SiO3F2 trigonal bipyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.17–2.38 Å. The Ca–F bond length is 2.21 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to three O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.16–2.79 Å. The Ca–F bond length is 2.20 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.76 Å. There are one shorter (2.25 Å) and one longer (2.35 Å) Ca–F bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to four O2- and one F1- atom to form distorted CaO4F square pyramids that share a cornercorner with one SiO4 tetrahedra, a cornercorner with one CaO4F trigonal bipyramid, and a cornercorner with one NaO3F trigonal pyramid. There are a spread of Ca–O bond distances ranging from 2.21–2.53 Å. The Ca–F bond length is 2.28 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.51 Å. There are one shorter (2.27 Å) and one longer (2.34 Å) Ca–F bond lengths. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.60 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Lu–O bond distances ranging from 2.13–2.71 Å. The Lu–F bond length is 2.59 Å. In the second 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 2.02–2.55 Å. In the third Lu3+ site, Lu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Lu–O bond distances ranging from 2.05–2.51 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- and one F1- atom. There are a spread of Lu–O bond distances ranging from 2.06–2.59 Å. The Lu–F bond length is 2.89 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.78 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the third Si4+ site, Si4+ is bonded to three O2- and two F1- atoms to form SiO3F2 trigonal bipyramids that share a cornercorner with one SiO3F tetrahedra, a cornercorner with one CaO4F trigonal bipyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.87 Å. There is one shorter (1.70 Å) and one longer (1.79 Å) Si–F bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one CaO4F square pyramid, a cornercorner with one SiO3F tetrahedra, and a cornercorner with one CaO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share an edgeedge with one CaO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the sixth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to two O2- and one F1- atom. There is one shorter (1.74 Å) and one longer (1.84 Å) Si–O bond length. The Si–F bond length is 1.73 Å. In the seventh Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one SiO3F2 trigonal bipyramid, and a cornercorner with one NaO3F trigonal pyramid. There is one shorter (1.60 Å) and two longer (1.64 Å) Si–O bond length. The Si–F bond length is 1.69 Å. In the eighth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.56–1.68 Å. The Si–F bond length is 1.65 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Lu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Lu3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Lu3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ca2+, and one Lu3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Lu3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Lu3+ atom. In the thirteenth O2- site, O2- is bonded to one Na1+, two Ca2+, and one Lu3+ atom to form distorted edge-sharing ONaCa2Lu tetrahedra. In the fourteenth O2- site, O2- is bonded to two Na1+, one Ca2+, and one Lu3+ atom to form distorted corner-sharing ONa2CaLu trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Lu3+ atom. In the sixteenth O2- site, O2- is bonded to one Ca2+, two Lu3+, and one Si4+ atom to form distorted OCaLu2Si trigonal pyramids that share a cornercorner with one ONa2CaLu trigonal pyramid and an edgeedge with one ONaCa2Lu tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Lu3+, and one O2- atom. The O–O bond length is 1.50 Å. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Si4+, and one O2- atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Lu3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one O2- atom. The O–O bond length is 1.51 Å. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Lu3+, one Si4+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Lu3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Lu3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Lu3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Lu3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+ and three Ca2+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+ and one Si4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCd2 by Materials Project

LuCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu is bonded to two equivalent Lu and twelve equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing LuLu2Cd12 cuboctahedra. Both Lu–Lu bond lengths are 3.37 Å. There are six shorter (3.29 Å) and six longer (3.34 Å) Lu–Cd bond lengths. Cd is bonded in a 11-coordinate geometry to six equivalent Lu and five equivalent Cd atoms. There are three shorter (2.86 Å) and two longer (3.37 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmLu3 by Materials Project

Lu3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Sm atoms to form LuSm4Lu8 cuboctahedra that share corners with four equivalent SmLu12 cuboctahedra, corners with fourteen equivalent LuSm4Lu8 cuboctahedra, edges with six equivalent SmLu12 cuboctahedra, edges with twelve equivalent LuSm4Lu8 cuboctahedra, faces with four equivalent SmLu12 cuboctahedra, and faces with sixteen equivalent LuSm4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.45–3.60 Å. There are two shorter (3.48 Å) and two longer (3.56 Å) Lu–Sm bond lengths. Sm is bonded to twelve equivalent Lu atoms to form SmLu12 cuboctahedra that share corners with six equivalent SmLu12 cuboctahedra, corners with twelve equivalent LuSm4Lu8 cuboctahedra, edges with eighteen equivalent LuSm4Lu8 cuboctahedra, faces with eight equivalent SmLu12 cuboctahedra, and faces with twelve equivalent LuSm4Lu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Al by Materials Project

Lu3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Al atoms to form distorted LuLu8Al4 cuboctahedra that share corners with four equivalent AlLu12 cuboctahedra, corners with fourteen equivalent LuLu8Al4 cuboctahedra, edges with six equivalent AlLu12 cuboctahedra, edges with twelve equivalent LuLu8Al4 cuboctahedra, faces with four equivalent AlLu12 cuboctahedra, and faces with sixteen equivalent LuLu8Al4 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.22–3.43 Å. There are two shorter (3.22 Å) and two longer (3.33 Å) Lu–Al bond lengths. Al is bonded to twelve equivalent Lu atoms to form AlLu12 cuboctahedra that share corners with six equivalent AlLu12 cuboctahedra, corners with twelve equivalent LuLu8Al4 cuboctahedra, edges with eighteen equivalent LuLu8Al4 cuboctahedra, faces with eight equivalent AlLu12 cuboctahedra, and faces with twelve equivalent LuLu8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ga by Materials Project

Lu3Ga is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Ga atoms to form distorted LuLu8Ga4 cuboctahedra that share corners with four equivalent GaLu12 cuboctahedra, corners with fourteen equivalent LuLu8Ga4 cuboctahedra, edges with six equivalent GaLu12 cuboctahedra, edges with twelve equivalent LuLu8Ga4 cuboctahedra, faces with four equivalent GaLu12 cuboctahedra, and faces with sixteen equivalent LuLu8Ga4 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.20–3.41 Å. There are two shorter (3.20 Å) and two longer (3.30 Å) Lu–Ga bond lengths. Ga is bonded to twelve equivalent Lu atoms to form GaLu12 cuboctahedra that share corners with six equivalent GaLu12 cuboctahedra, corners with twelve equivalent LuLu8Ga4 cuboctahedra, edges with eighteen equivalent LuLu8Ga4 cuboctahedra, faces with eight equivalent GaLu12 cuboctahedra, and faces with twelve equivalent LuLu8Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLu3 by Materials Project

LiLu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Lu atoms to form LiLu12 cuboctahedra that share corners with six equivalent LiLu12 cuboctahedra, corners with twelve equivalent LuLi4Lu8 cuboctahedra, edges with eighteen equivalent LuLi4Lu8 cuboctahedra, faces with eight equivalent LiLu12 cuboctahedra, and faces with twelve equivalent LuLi4Lu8 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.42 Å) Li–Lu bond lengths. Lu is bonded to four equivalent Li and eight equivalent Lu atoms to form distorted LuLi4Lu8 cuboctahedra that share corners with four equivalent LiLu12 cuboctahedra, corners with fourteen equivalent LuLi4Lu8 cuboctahedra, edges with six equivalent LiLu12 cuboctahedra, edges with twelve equivalent LuLi4Lu8 cuboctahedra, faces with four equivalent LiLu12 cuboctahedra, and faces with sixteen equivalent LuLi4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.36–3.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAlPd by Materials Project

LuPdAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five Pd and six equivalent Al atoms. There are one shorter (2.91 Å) and four longer (2.92 Å) Lu–Pd bond lengths. There are two shorter (3.16 Å) and four longer (3.23 Å) Lu–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Al atoms. All Pd–Al bond lengths are 2.63 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Al atoms. All Pd–Al bond lengths are 2.73 Å. Al is bonded in a 4-coordinate geometry to six equivalent Lu and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSi2Ni by Materials Project

LuNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to four equivalent Ni and ten Si atoms. All Lu–Ni bond lengths are 2.99 Å. There are a spread of Lu–Si bond distances ranging from 2.96–3.09 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Lu and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.23–2.32 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Lu, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.34 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Lu, four equivalent Ni, and four equivalent Si atoms. All Si–Si bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗