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At least 811 records · Page 45
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DOE OSTI2020

Materials Data on RbLa2TaTi2O10 by Materials Project

RbLa2Ti2TaO10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.23 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.08 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.85 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ti–O bond distances ranging from 1.87–2.07 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.03 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Bi3O5)4 by Materials Project

Yb(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Yb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.91 Å) Yb–O bond lengths. Bi+3.17+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Yb2+ and three equivalent Bi+3.17+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.17+ atoms. In the third O2- site, O2- is bonded to one Yb2+ and three equivalent Bi+3.17+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YU2O6 by Materials Project

U2YO6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U+4.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.33 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U+4.50+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the second O2- site, O2- is bonded to three equivalent U+4.50+ and one Y3+ atom to form a mixture of edge and corner-sharing OYU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYb(Mo3S4)4 by Materials Project

YbLa(Mo3S4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.07 Å. La3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.81–3.07 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.60 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.62 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.59 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Yb3+ and three Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCe(Mo3S4)4 by Materials Project

CeLa(Mo3S4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.78 Å) and six longer (3.01 Å) Ce–S bond lengths. La3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.82 Å) and six longer (3.04 Å) La–S bond lengths. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.60 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.60 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.60 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ce3+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ce3+ and four Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Ce3+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+ and three Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
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 NaCo2H3(SO5)2 by Materials Project

NaCo2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.75 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.02–2.22 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.28 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the fifth O2- site, O2- is bonded to two equivalent Co2+ and two H1+ atoms to form distorted corner-sharing OCo2H2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Co2+ and two H1+ atoms to form distorted corner-sharing OCo2H2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Co2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Co2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNi2H3(SO5)2 by Materials Project

NaNi2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.80 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.23 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ni2+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ni2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ni2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbIn5Co by Materials Project

TbCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted body-centered cubic geometry to eight In atoms. All Tb–In bond lengths are 3.12 Å. Co is bonded to twelve In atoms to form CoIn12 cuboctahedra that share corners with four equivalent CoIn12 cuboctahedra, faces with four equivalent CoIn12 cuboctahedra, and faces with four equivalent InIn8Co4 cuboctahedra. There are eight shorter (2.98 Å) and four longer (3.13 Å) Co–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent Co and eight In atoms to form InIn8Co4 cuboctahedra that share corners with four equivalent InIn8Co4 cuboctahedra, faces with four equivalent CoIn12 cuboctahedra, and faces with four equivalent InIn8Co4 cuboctahedra. All In–In bond lengths are 2.98 Å. In the second In site, In is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Co, and six In atoms. All In–In bond lengths are 3.13 Å. In the third In site, In is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Co, and six In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaU2O6 by Materials Project

U2LaO6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U+4.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.35 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.48 Å) La–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U+4.50+ and two equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa2U2 tetrahedra. In the second O2- site, O2- is bonded to three equivalent U+4.50+ and one La3+ atom to form a mixture of corner and edge-sharing OLaU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCoNF6 by Materials Project

CrCoNF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr6+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six F1- atoms. Both Cr–N bond lengths are 2.21 Å. There is four shorter (1.97 Å) and two longer (2.01 Å) Cr–F bond length. Co3+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six F1- atoms. Both Co–N bond lengths are 2.13 Å. There are two shorter (1.99 Å) and four longer (2.06 Å) Co–F bond lengths. N3- is bonded in a distorted q6 geometry to two equivalent Cr6+, two equivalent Co3+, and six F1- atoms. There are a spread of N–F bond distances ranging from 2.17–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cr6+ and one N3- atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Co3+ and one N3- atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr6+, one Co3+, and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaUO4 by Materials Project

CaUO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.55 Å. U6+ is bonded in a distorted square co-planar geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.97–2.46 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaUO4 by Materials Project

NaUO4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are six shorter (2.56 Å) and two longer (2.93 Å) Na–O bond lengths. U is bonded to eight O atoms to form edge-sharing UO8 hexagonal bipyramids. There are two shorter (1.88 Å) and six longer (2.31 Å) U–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to one Na and three equivalent U atoms to form distorted ONaU3 trigonal pyramids that share corners with six equivalent ONa3U tetrahedra, corners with ten equivalent ONaU3 trigonal pyramids, edges with three equivalent ONa3U tetrahedra, and edges with three equivalent ONaU3 trigonal pyramids. In the second O site, O is bonded to three equivalent Na and one U atom to form distorted ONa3U tetrahedra that share corners with ten equivalent ONa3U tetrahedra, corners with six equivalent ONaU3 trigonal pyramids, edges with three equivalent ONa3U tetrahedra, and edges with three equivalent ONaU3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electronic descriptors for dislocation deformation behavior and intrinsic ductility in bcc high-entropy alloys

Controlling the balance between strength and damage tolerance in high-entropy alloys (HEAs) is central to their application as structural materials. Materials discovery efforts for HEAs are therefore impeded by an incomplete understanding of the chemical factors governing this balance. Through first-principles calculations, this study explores factors governing intrinsic ductility of a crucial subset of HEAs—those with a body-centered cubic (bcc) crystal structure. Analyses of three sets of bcc HEAs comprising nine different compositions reveal that alloy chemistry profoundly influences screw dislocation core structure, dislocation vibrational properties, and intrinsic ductility parameters derived from unstable stacking fault and surface energies. Key features in the electronic structure are identified that correlate with these properties: the fraction of occupied bonding states and bimodality of the d-orbital density of states. The findings enhance the fundamental understanding of the origins of intrinsic ductility and establish an electronic structure–based framework for computationally accelerated materials discovery and design.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTh by Materials Project

ThDy is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. All Th–Dy bond lengths are 3.47 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeInAu2 by Materials Project

CeInAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ce–Au bond lengths are 3.09 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent In atoms. All Au–In bond lengths are 3.09 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs by Materials Project

Cs is Tungsten structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. There are six shorter (5.28 Å) and two longer (5.32 Å) Cs–Cs bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiOs by Materials Project

OsSi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Os4+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Os–Si bond lengths are 2.56 Å. Si4- is bonded in a body-centered cubic geometry to eight equivalent Os4+ atoms.

36 MATERIALS SCIENCE↗