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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaYMg6 by Materials Project

Mg6LaY crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent La, and one Y atom. There are three shorter (3.20 Å) and one longer (3.28 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.22 Å. The Mg–Y bond length is 3.18 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent La, and one Y atom. There are three shorter (3.20 Å) and one longer (3.28 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.22 Å. The Mg–Y bond length is 3.18 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg, three equivalent La, and three equivalent Y atoms. All Mg–La bond lengths are 3.72 Å. All Mg–Y bond lengths are 3.69 Å. In the sixth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. Y is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnVGaCo by Materials Project

MnCoVGa is Tungsten-derived structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four Mn and four Co atoms. There are one shorter (2.43 Å) and three longer (2.47 Å) V–Mn bond lengths. There are three shorter (2.52 Å) and one longer (2.56 Å) V–Co bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.50 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.52 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Co–Ga bond lengths are 2.49 Å. Ga is bonded in a distorted body-centered cubic geometry to four Mn and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Orthorhombic Structures as Inorganic Halide Perovskite Models for High-Throughput DFT Investigations

Although high-symmetry Pm-3m space group cubic models are computationally efficient for high-throughput density functional theory (DFT) calculations of inorganic ternary (ABX 3 ) halide perovskites (HPs), they frequently predict band gaps (E g ) that disagree with experiment. Conversely, while low-symmetry cubic polymorphous networks (PN) comprised of 160 to 320 atoms incur significantly greater computational cost, they predict E g ’s that are more closely aligned with experiment. Here, in this study, we compare the DFT total energies and E g ’s predicted by four high-symmetry structure models (Pnma orthorhombic, R3m trigonal, P4/mbm tetragonal, and Pm-3m cubic) to cubic PNs for 5 experimentally characterized ternary HPs and find that the orthorhombic model computes Eg’s with the smallest MAD of 0.23 eV relative to the PNs. Pair distribution functions and DFT-computed total energies show that octahedral tilting, which is present in the 20-atom orthorhombic and 160-atom cubic PN models but not in the 5-atom cubic models, stabilizes all 5 compositions in our benchmarking set. We also find that imposing PN constraints when generating and optimizing these orthorhombic structures by fixing the unit cell lattice vectors and displacing the atoms prior to ionic relaxation with DFT, which we call the orthorhombic surrogate model (OSM), lowers the MAD of E g predictions to 0.09 eV. Our OSM predicts the PN band gaps of an additional 95 theoretical inorganic ternary HPs with MAD of 0.08 eV, supporting its usage in high-throughput DFT investigations to closely estimate PN band gaps with much less computational expense.

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on CsKNa2Li12(SiO4)4 by Materials Project

CsKNa2Li12(SiO4)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.12 Å. K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.88 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.75 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.75 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.75 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.75 Å) Na–O bond lengths. There are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.76 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.76 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.76 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.76 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one K1+, four Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Na1+, three Li1+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing ONa2Li3Si octahedra. The corner-sharing octahedral tilt angles are 66°. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Na1+, three Li1+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe15Co by Materials Project

Fe15Co is Tungsten-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.47 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.46 Å. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to seven Fe and one Co atom. The Fe–Co bond length is 2.46 Å. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Nd2O7 by Materials Project

Nd2Ce2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.45 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share an edgeedge with one CeO7 hexagonal pyramid. There are a spread of Nd–O bond distances ranging from 2.33–2.50 Å. In the third Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.22–2.44 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.47 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.43 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.44 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.42 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.56 Å. There are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.59 Å. In the second Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.40 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.55 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.54 Å. In the fifth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.67 Å. In the sixth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.57 Å. In the seventh Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.54 Å. In the eighth Ce4+ site, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share an edgeedge with one NdO7 hexagonal pyramid. There are a spread of Ce–O bond distances ranging from 2.25–2.41 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeNd3 tetrahedra. In the second O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Nd2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with four OCeNd3 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with five OCeNd3 tetrahedra. In the fifth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with six OCe2Nd2 tetrahedra. In the sixth O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with five OCeNd3 tetrahedra. In the seventh O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with six OCe2Nd2 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with fifteen OCeNd3 tetrahedra and edges with five OCe3Nd tetrahedra. In the ninth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with six OCe3Nd tetrahedra. In the tenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with five OCe3Nd tetrahedra. In the eleventh O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Nd tetrahedra. In the twelfth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with fifteen OCeNd3 tetrahedra and edges with five OCe2Nd2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with six OCe2Nd2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form distorted OCe3Nd tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form distorted OCe3Nd tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the nineteenth O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with five OCe3Nd tetrahedra. In the twentieth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Nd2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with fifteen OCeNd3 tetrahedra and edges with three OCe3Nd tetrahedra. In the twenty-third O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Nd2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form distorted OCe2Nd2 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ce4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with four OCe2Nd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22Si5 by Materials Project

Li22Si5 crystallizes in the cubic F23 space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Si atoms. All Li–Li bond lengths are 2.32 Å. All Li–Si bond lengths are 2.85 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.47 Å) and four longer (2.68 Å) Li–Li bond lengths. In the third Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.44 Å) and four longer (2.64 Å) Li–Li bond lengths. In the fourth Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Si atoms. All Li–Li bond lengths are 2.49 Å. All Li–Si bond lengths are 2.69 Å. In the fifth Li site, Li is bonded in a 1-coordinate geometry to eight Li and three equivalent Si atoms. There are a spread of Li–Li bond distances ranging from 2.66–3.11 Å. All Li–Si bond lengths are 3.02 Å. In the sixth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li and three Si atoms. Both Li–Li bond lengths are 2.63 Å. There are two shorter (2.69 Å) and one longer (2.93 Å) Li–Si bond lengths. In the seventh Li site, Li is bonded in a distorted single-bond geometry to one Li and three Si atoms. The Li–Li bond length is 2.55 Å. There are a spread of Li–Si bond distances ranging from 2.69–3.02 Å. In the eighth Li site, Li is bonded in a 3-coordinate geometry to two Li and three equivalent Si atoms. All Li–Si bond lengths are 2.78 Å. In the ninth Li site, Li is bonded in a distorted linear geometry to one Li and two Si atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Li–Si bond lengths. In the tenth Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Si atoms. All Li–Si bond lengths are 2.73 Å. In the eleventh Li site, Li is bonded in a distorted bent 120 degrees geometry to one Li and three Si atoms. The Li–Li bond length is 2.72 Å. There are two shorter (2.64 Å) and one longer (3.02 Å) Li–Si bond lengths. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Si atoms. All Li–Si bond lengths are 2.73 Å. In the thirteenth Li site, Li is bonded in a 4-coordinate geometry to one Li and four Si atoms. There are one shorter (2.70 Å) and three longer (2.78 Å) Li–Si bond lengths. In the fourteenth Li site, Li is bonded in a 1-coordinate geometry to three Si atoms. There are a spread of Li–Si bond distances ranging from 2.77–3.05 Å. In the fifteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Si atoms. There are one shorter (2.72 Å) and three longer (2.99 Å) Li–Si bond lengths. In the sixteenth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. There are two shorter (2.81 Å) and one longer (2.84 Å) Li–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to fourteen Li atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to eleven Li atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to thirteen Li atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to thirteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Hf19O44 by Materials Project

Ca6Hf19O44 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.43 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.60 Å. In the fourth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.60 Å. There are eleven inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two HfO6 octahedra, corners with four HfO7 pentagonal bipyramids, and edges with two equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.04 Å) and four longer (2.10 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share corners with two HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, edges with two HfO6 octahedra, and edges with three HfO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Hf–O bond distances ranging from 2.04–2.37 Å. In the third Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share corners with two HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, and edges with six HfO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Hf–O bond distances ranging from 2.06–2.23 Å. In the fourth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share corners with two HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, and edges with six HfO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Hf–O bond distances ranging from 2.06–2.23 Å. In the fifth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four HfO7 pentagonal bipyramids, and edges with two equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.07 Å) and two longer (2.10 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share corners with two HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, and edges with six HfO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Hf–O bond distances ranging from 2.06–2.23 Å. In the seventh Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four HfO7 pentagonal bipyramids, and edges with two equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.07 Å) and two longer (2.10 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are six shorter (2.21 Å) and two longer (2.54 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are six shorter (2.21 Å) and two longer (2.54 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four HfO7 pentagonal bipyramids, and edges with two equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.07 Å) and two longer (2.10 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are six shorter (2.21 Å) and two longer (2.54 Å) Hf–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with eight OCa2Hf2 tetrahedra, corners with two equivalent OCaHf3 trigonal pyramids, edges with three OHf4 tetrahedra, and an edgeedge with one OCaHf3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Ca2+ and three Hf4+ atoms to form distorted OCaHf3 trigonal pyramids that share corners with eight OCa2Hf2 tetrahedra, edges with three OCa2Hf2 tetrahedra, and an edgeedge with one OCaHf3 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Ca2+ and two Hf4+ atoms to form OCa2Hf2 tetrahedra that share corners with eight OCa2Hf2 tetrahedra, corners with two equivalent OCaHf3 trigonal pyramids, edges with three OCa2Hf2 tetrahedra, and an edgeedge with one OCaHf3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Ca2+ and three Hf4+ atoms to form distorted OCaHf3 tetrahedra that share corners with nine OCa2Hf2 tetrahedra, a cornercorner with one OCaHf3 trigonal pyramid, and edges with three OCa2Hf2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Hf4+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two Hf4+ atoms to form distorted OCa2Hf2 tetrahedra that share corners with seven OCa2Hf2 tetrahedra, corners with three equivalent OCaHf3 trigonal pyramids, edges with two OCa2Hf2 tetrahedra, and an edgeedge with one OCaHf3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22Pb5 by Materials Project

Li22Pb5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Pb atoms. There are one shorter (2.66 Å) and three longer (2.74 Å) Li–Li bond lengths. All Li–Pb bond lengths are 2.93 Å. In the second Li site, Li is bonded in a distorted linear geometry to one Li and two Pb atoms. The Li–Li bond length is 2.82 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Li–Pb bond lengths. In the third Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Pb atoms. Both Li–Li bond lengths are 2.87 Å. There are two shorter (3.01 Å) and one longer (3.05 Å) Li–Pb bond lengths. In the fourth Li site, Li is bonded in a 2-coordinate geometry to three Li and three Pb atoms. All Li–Li bond lengths are 2.88 Å. There are a spread of Li–Pb bond distances ranging from 2.88–3.17 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Pb atoms. The Li–Li bond length is 2.89 Å. All Li–Pb bond lengths are 2.99 Å. In the sixth Li site, Li is bonded in a 10-coordinate geometry to seven Li and three equivalent Pb atoms. The Li–Li bond length is 2.57 Å. All Li–Pb bond lengths are 3.28 Å. In the seventh Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.75 Å) and four longer (2.83 Å) Li–Li bond lengths. In the eighth Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Li–Pb bond lengths are 3.06 Å. In the ninth Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Pb atoms. All Li–Li bond lengths are 2.89 Å. All Li–Pb bond lengths are 2.96 Å. In the tenth Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. In the eleventh Li site, Li is bonded in a distorted single-bond geometry to three Li and three Pb atoms. Both Li–Li bond lengths are 2.91 Å. There are one shorter (2.90 Å) and two longer (3.22 Å) Li–Pb bond lengths. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to four Li and four Pb atoms. All Li–Li bond lengths are 2.72 Å. There are one shorter (2.94 Å) and three longer (2.98 Å) Li–Pb bond lengths. In the thirteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Pb atoms. There are one shorter (2.64 Å) and three longer (2.87 Å) Li–Li bond lengths. There are one shorter (2.98 Å) and three longer (3.21 Å) Li–Pb bond lengths. In the fourteenth Li site, Li is bonded in a 3-coordinate geometry to four Li and three Pb atoms. Both Li–Li bond lengths are 2.91 Å. There are two shorter (2.94 Å) and one longer (3.09 Å) Li–Pb bond lengths. In the fifteenth Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Li–Pb bond lengths are 2.90 Å. In the sixteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Pb atoms. There are a spread of Li–Pb bond distances ranging from 2.99–3.25 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to fourteen Li atoms. In the second Pb site, Pb is bonded in a 8-coordinate geometry to thirteen Li atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to thirteen Li atoms. In the fourth Pb site, Pb is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe9Co7 by Materials Project

Fe9Co7 is Tungsten-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to one Fe and seven Co atoms. The Fe–Fe bond length is 2.47 Å. All Fe–Co bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Co atoms. All Fe–Co bond lengths are 2.85 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to ten Fe atoms. In the third Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3U2O10 by Materials Project

U2La3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.43 Å. In the second U+5.50+ site, U+5.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.10–2.44 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.57 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.57 Å. In the fourth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three U+5.50+ and one La3+ atom to form distorted OLaU3 tetrahedra that share corners with sixteen OLa3U tetrahedra and edges with six OLaU3 tetrahedra. In the second O2- site, O2- is bonded to one U+5.50+ and three La3+ atoms to form distorted OLa3U tetrahedra that share corners with sixteen OLaU3 tetrahedra and edges with six OLa3U tetrahedra. In the third O2- site, O2- is bonded to two U+5.50+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing OLa2U2 tetrahedra. In the fourth O2- site, O2- is bonded to one U+5.50+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3U tetrahedra. In the fifth O2- site, O2- is bonded to two U+5.50+ and two La3+ atoms to form distorted OLa2U2 tetrahedra that share corners with sixteen OLaU3 tetrahedra and edges with six OLa2U2 tetrahedra. In the sixth O2- site, O2- is bonded to one U+5.50+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3U tetrahedra. In the seventh O2- site, O2- is bonded to three U+5.50+ and one La3+ atom to form a mixture of distorted edge and corner-sharing OLaU3 tetrahedra. In the eighth O2- site, O2- is bonded to one U+5.50+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3U tetrahedra. In the ninth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with sixteen OLaU3 tetrahedra and edges with six OLa2U2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent U+5.50+ and two La3+ atoms to form OLa2U2 tetrahedra that share corners with sixteen OLaU3 tetrahedra and edges with six OLa3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9DyO20 by Materials Project

DyCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight O atoms. All Dy–O bond lengths are 2.38 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. All Ce–O bond lengths are 2.36 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Dy tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the third O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the tenth O site, O is bonded to one Dy and three Ce atoms to form a mixture of corner and edge-sharing OCe3Dy tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCe9O20 by Materials Project

YbCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight O atoms. All Yb–O bond lengths are 2.41 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.35 Å) and four longer (2.37 Å) Ce–O bond lengths. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.38 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OYbCe3 tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the third O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the ninth O site, O is bonded to one Yb and three Ce atoms to form a mixture of edge and corner-sharing OYbCe3 tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9GdO20 by Materials Project

GdCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Gd–O bond lengths. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.36 Å) and four longer (2.37 Å) Ce–O bond lengths. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Gd tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the third O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the tenth O site, O is bonded to one Gd and three Ce atoms to form a mixture of edge and corner-sharing OCe3Gd tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdPb8F19 by Materials Project

NdPb8F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.34–2.80 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.49–3.10 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.65 Å. In the third Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.74 Å. In the fourth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.70 Å. In the fifth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.56–2.66 Å. In the sixth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.66 Å. In the seventh Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.61 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.59 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to four Pb2+ atoms. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the seventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the ninth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the tenth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the twelfth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the thirteenth F1- site, F1- is bonded to one Nd3+ and three equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing FNdPb3 tetrahedra. In the fourteenth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Nd3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Nd3+ atoms. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms. In the nineteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZr9O20 by Materials Project

LaZr9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.43 Å. There are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.29 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.30 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.29 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.29 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.30 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5TiP3 by Materials Project

Li5TiP3 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the second Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the third Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.69 Å. In the fourth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the fifth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, edges with two equivalent TiP4 tetrahedra, and edges with four LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.46–2.60 Å. In the sixth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.70 Å. In the seventh Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the eighth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.71 Å. In the ninth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, edges with two equivalent TiP4 tetrahedra, and edges with four LiP4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.59 Å) Li–P bond lengths. In the tenth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.69 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four P3- atoms to form TiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, and edges with six LiP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.48 Å) Ti–P bond lengths. In the second Ti4+ site, Ti4+ is bonded to four P3- atoms to form TiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, and edges with six LiP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.48 Å) Ti–P bond lengths. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to six Li1+ and two Ti4+ atoms. In the second P3- site, P3- is bonded in a body-centered cubic geometry to six Li1+ and two Ti4+ atoms. In the third P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the fourth P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the fifth P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the sixth P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5GeAs3 by Materials Project

Li5GeAs3 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.66 Å. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent GeAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.65 Å. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.78 Å. In the fourth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.65 Å. In the fifth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.77 Å. In the sixth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent GeAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.65 Å. In the seventh Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.81 Å. In the eighth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.78 Å. In the ninth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.66 Å. In the tenth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.65 Å) Li–As bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.75 Å. In the second Ge4+ site, Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.74 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the second As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the third As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the fourth As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two Ge4+ atoms. In the fifth As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the sixth As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two Ge4+ atoms.

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