Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Th”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ThNiGe2 by Materials Project

ThNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to four equivalent Ni and ten Ge atoms. All Th–Ni bond lengths are 3.26 Å. There are a spread of Th–Ge bond distances ranging from 3.18–3.27 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Th and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.33–2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Th, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Th6ZnF29 by Materials Project

Na3Th6ZnF29 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Na–F bond distances ranging from 2.40–2.94 Å. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.39 Å. In the third Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.41 Å. There are six inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.29–2.44 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.31–2.48 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.33–2.47 Å. In the fourth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.28–2.54 Å. In the fifth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.29–2.48 Å. In the sixth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.28–2.52 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a square co-planar geometry to four F1- atoms. All Zn–F bond lengths are 1.93 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six F1- atoms. All Zn–F bond lengths are 2.04 Å. There are twenty-nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Th4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two Th4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Th4+, and one Zn2+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Th4+, and one Zn2+ atom. In the fifteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Na1+, one Th4+, and one Zn2+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the twenty-third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the twenty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the twenty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Th4+, and one Zn2+ atom. In the twenty-ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Th4+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Ti by Materials Project

Th3Ti is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Ti atoms to form distorted ThTh8Ti4 cuboctahedra that share corners with four equivalent TiTh12 cuboctahedra, corners with fourteen equivalent ThTh8Ti4 cuboctahedra, edges with six equivalent TiTh12 cuboctahedra, edges with twelve equivalent ThTh8Ti4 cuboctahedra, faces with four equivalent TiTh12 cuboctahedra, and faces with sixteen equivalent ThTh8Ti4 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.26–3.62 Å. There are two shorter (3.39 Å) and two longer (3.45 Å) Th–Ti bond lengths. Ti is bonded to twelve equivalent Th atoms to form TiTh12 cuboctahedra that share corners with six equivalent TiTh12 cuboctahedra, corners with twelve equivalent ThTh8Ti4 cuboctahedra, edges with eighteen equivalent ThTh8Ti4 cuboctahedra, faces with eight equivalent TiTh12 cuboctahedra, and faces with twelve equivalent ThTh8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThMn3Al2 by Materials Project

ThMn3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to ten Mn and eight equivalent Al atoms. There are a spread of Th–Mn bond distances ranging from 3.02–3.44 Å. All Th–Al bond lengths are 3.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Th, three Mn, and four equivalent Al atoms. There are two shorter (2.49 Å) and one longer (2.67 Å) Mn–Mn bond lengths. All Mn–Al bond lengths are 2.64 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Th, four equivalent Mn, and four equivalent Al atoms. All Mn–Al bond lengths are 2.57 Å. Al is bonded to four equivalent Th, six Mn, and two equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlTh4Mn6Al2 cuboctahedra. Both Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2AsNO by Materials Project

Th2AsNO crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 4-coordinate geometry to three equivalent As3-, one N3-, and three equivalent O2- atoms. All Th–As bond lengths are 3.04 Å. The Th–N bond length is 2.35 Å. All Th–O bond lengths are 2.42 Å. In the second Th4+ site, Th4+ is bonded in a 4-coordinate geometry to three equivalent As3-, three equivalent N3-, and one O2- atom. All Th–As bond lengths are 3.10 Å. All Th–N bond lengths are 2.45 Å. The Th–O bond length is 2.43 Å. As3- is bonded to six Th4+ atoms to form AsTh6 octahedra that share corners with six equivalent NTh4 tetrahedra, corners with six equivalent OTh4 tetrahedra, edges with six equivalent AsTh6 octahedra, edges with three equivalent NTh4 tetrahedra, and edges with three equivalent OTh4 tetrahedra. N3- is bonded to four Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent AsTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent AsTh6 octahedra, and edges with three equivalent OTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–50°. O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with six equivalent AsTh6 octahedra, corners with six equivalent OTh4 tetrahedra, edges with three equivalent AsTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTh3 by Materials Project

KTh3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to twelve equivalent Th atoms to form KTh12 cuboctahedra that share corners with six equivalent KTh12 cuboctahedra, corners with twelve equivalent ThK4Th8 cuboctahedra, edges with eighteen equivalent ThK4Th8 cuboctahedra, faces with eight equivalent KTh12 cuboctahedra, and faces with twelve equivalent ThK4Th8 cuboctahedra. There are six shorter (3.71 Å) and six longer (3.77 Å) K–Th bond lengths. Th is bonded to four equivalent K and eight equivalent Th atoms to form distorted ThK4Th8 cuboctahedra that share corners with four equivalent KTh12 cuboctahedra, corners with fourteen equivalent ThK4Th8 cuboctahedra, edges with six equivalent KTh12 cuboctahedra, edges with twelve equivalent ThK4Th8 cuboctahedra, faces with four equivalent KTh12 cuboctahedra, and faces with sixteen equivalent ThK4Th8 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.47–3.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSi3Ir by Materials Project

ThIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Si atoms. There are one shorter (3.35 Å) and four longer (3.39 Å) Th–Ir bond lengths. There are a spread of Th–Si bond distances ranging from 3.13–3.36 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Th and five Si atoms. There are one shorter (2.38 Å) and four longer (2.40 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Th, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Th, two equivalent Ir, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Fe17H3 by Materials Project

Th2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.03 Å) and three longer (3.29 Å) Th–Fe bond lengths. All Th–H bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form FeTh2Fe10 cuboctahedra that share corners with four equivalent FeTh2Fe10 cuboctahedra, corners with two equivalent HTh2Fe4 octahedra, faces with four equivalent FeTh2Fe10 cuboctahedra, and faces with four equivalent HTh2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.71 Å. The Fe–H bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.66 Å. The Fe–H bond length is 1.94 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Th and thirteen Fe atoms. The Fe–Fe bond length is 2.34 Å. H is bonded to two equivalent Th and four Fe atoms to form HTh2Fe4 octahedra that share corners with two equivalent FeTh2Fe10 cuboctahedra, corners with four equivalent HTh2Fe4 octahedra, and faces with four equivalent FeTh2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThGaIr by Materials Project

ThIrGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to five Ir and six equivalent Ga atoms. There are four shorter (3.00 Å) and one longer (3.01 Å) Th–Ir bond lengths. There are two shorter (3.27 Å) and four longer (3.32 Å) Th–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Ga atoms. All Ir–Ga bond lengths are 2.67 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Ga atoms. All Ir–Ga bond lengths are 2.85 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Th, four Ir, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3V by Materials Project

Th3V is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent V atoms to form distorted ThTh8V4 cuboctahedra that share corners with four equivalent VTh12 cuboctahedra, corners with fourteen equivalent ThTh8V4 cuboctahedra, edges with six equivalent VTh12 cuboctahedra, edges with twelve equivalent ThTh8V4 cuboctahedra, faces with four equivalent VTh12 cuboctahedra, and faces with sixteen equivalent ThTh8V4 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.23–3.66 Å. There are two shorter (3.32 Å) and two longer (3.44 Å) Th–V bond lengths. V is bonded to twelve equivalent Th atoms to form VTh12 cuboctahedra that share corners with six equivalent VTh12 cuboctahedra, corners with twelve equivalent ThTh8V4 cuboctahedra, edges with eighteen equivalent ThTh8V4 cuboctahedra, faces with eight equivalent VTh12 cuboctahedra, and faces with twelve equivalent ThTh8V4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThGaNi by Materials Project

ThNiGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 11-coordinate geometry to five Ni and six equivalent Ga atoms. There are four shorter (2.92 Å) and one longer (2.94 Å) Th–Ni bond lengths. There are two shorter (3.16 Å) and four longer (3.26 Å) Th–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted q6 geometry to three equivalent Th and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.62 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.75 Å. Ga is bonded to six equivalent Th, four Ni, and two equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing GaTh6Ga2Ni4 cuboctahedra. Both Ga–Ga bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThAlCo by Materials Project

ThCoAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to five Co and six equivalent Al atoms. There are four shorter (2.91 Å) and one longer (2.95 Å) Th–Co bond lengths. There are two shorter (3.19 Å) and four longer (3.25 Å) Th–Al bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Al atoms. All Co–Al bond lengths are 2.57 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Al atoms. All Co–Al bond lengths are 2.79 Å. Al is bonded to six equivalent Th, four Co, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing AlTh6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Nb by Materials Project

Th3Nb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Nb atoms to form distorted ThTh8Nb4 cuboctahedra that share corners with four equivalent NbTh12 cuboctahedra, corners with fourteen equivalent ThTh8Nb4 cuboctahedra, edges with six equivalent NbTh12 cuboctahedra, edges with twelve equivalent ThTh8Nb4 cuboctahedra, faces with four equivalent NbTh12 cuboctahedra, and faces with sixteen equivalent ThTh8Nb4 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.19–3.56 Å. There are two shorter (3.37 Å) and two longer (3.45 Å) Th–Nb bond lengths. Nb is bonded to twelve equivalent Th atoms to form NbTh12 cuboctahedra that share corners with six equivalent NbTh12 cuboctahedra, corners with twelve equivalent ThTh8Nb4 cuboctahedra, edges with eighteen equivalent ThTh8Nb4 cuboctahedra, faces with eight equivalent NbTh12 cuboctahedra, and faces with twelve equivalent ThTh8Nb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThZr2 by Materials Project

ThZr2 is alpha La-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Zr atoms to form ThTh6Zr6 cuboctahedra that share corners with six equivalent ThTh6Zr6 cuboctahedra, corners with six equivalent ZrTh3Zr9 cuboctahedra, edges with six equivalent ThTh6Zr6 cuboctahedra, edges with eighteen equivalent ZrTh3Zr9 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with twelve equivalent ZrTh3Zr9 cuboctahedra. All Th–Th bond lengths are 3.36 Å. All Th–Zr bond lengths are 3.32 Å. Zr is bonded to three equivalent Th and nine equivalent Zr atoms to form ZrTh3Zr9 cuboctahedra that share corners with three equivalent ThTh6Zr6 cuboctahedra, corners with nine equivalent ZrTh3Zr9 cuboctahedra, edges with nine equivalent ThTh6Zr6 cuboctahedra, edges with fifteen equivalent ZrTh3Zr9 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with twelve equivalent ZrTh3Zr9 cuboctahedra. There are three shorter (3.22 Å) and six longer (3.36 Å) Zr–Zr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCoSi3 by Materials Project

ThCoSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to five equivalent Co and twelve Si atoms. There are one shorter (3.21 Å) and four longer (3.33 Å) Th–Co bond lengths. There are a spread of Th–Si bond distances ranging from 3.04–3.23 Å. Co is bonded in a 5-coordinate geometry to five equivalent Th and five Si atoms. There are one shorter (2.27 Å) and four longer (2.29 Å) Co–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Th, one Co, and four equivalent Si atoms. All Si–Si bond lengths are 2.60 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Th, two equivalent Co, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThZr3 by Materials Project

ThZr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Zr atoms to form ThTh6Zr6 cuboctahedra that share corners with six equivalent ThTh6Zr6 cuboctahedra, corners with twelve equivalent ZrZr12 cuboctahedra, edges with six equivalent ThTh6Zr6 cuboctahedra, edges with twelve equivalent ZrTh3Zr9 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Th–Th bond lengths are 3.31 Å. All Th–Zr bond lengths are 3.44 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with six equivalent ZrZr12 cuboctahedra, corners with twelve equivalent ThTh6Zr6 cuboctahedra, edges with eighteen ZrZr12 cuboctahedra, faces with two equivalent ThTh6Zr6 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.31 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to three equivalent Th and nine Zr atoms to form ZrTh3Zr9 cuboctahedra that share corners with eighteen equivalent ZrTh3Zr9 cuboctahedra, edges with six equivalent ThTh6Zr6 cuboctahedra, edges with twelve ZrZr12 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCd5 by Materials Project

ThCd5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 2-coordinate geometry to fourteen Cd atoms. There are a spread of Th–Cd bond distances ranging from 3.30–3.70 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six equivalent Cd atoms. All Cd–Cd bond lengths are 2.88 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Th and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.91–3.34 Å. In the third Cd site, Cd is bonded to four equivalent Th and eight Cd atoms to form a mixture of corner and face-sharing CdTh4Cd8 cuboctahedra. There are two shorter (2.78 Å) and four longer (3.14 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Th and ten Cd atoms. There are two shorter (3.02 Å) and four longer (3.09 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Th and nine Cd atoms. There are one shorter (3.12 Å) and two longer (3.34 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThAl2Fe3 by Materials Project

ThFe3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to ten Fe and eight equivalent Al atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.37 Å. All Th–Al bond lengths are 3.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Th, four equivalent Fe, and four equivalent Al atoms to form distorted FeTh4Al4Fe4 cuboctahedra that share corners with eight equivalent FeTh4Al4Fe4 cuboctahedra, corners with eight equivalent AlTh4Al2Fe6 cuboctahedra, edges with two equivalent FeTh4Al4Fe4 cuboctahedra, edges with eight equivalent AlTh4Al2Fe6 cuboctahedra, faces with two equivalent FeTh4Al4Fe4 cuboctahedra, and faces with eight equivalent AlTh4Al2Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. All Fe–Al bond lengths are 2.55 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th, two equivalent Fe, and four equivalent Al atoms. All Fe–Al bond lengths are 2.58 Å. Al is bonded to four equivalent Th, six Fe, and two equivalent Al atoms to form distorted AlTh4Al2Fe6 cuboctahedra that share corners with four equivalent FeTh4Al4Fe4 cuboctahedra, corners with twelve equivalent AlTh4Al2Fe6 cuboctahedra, edges with four equivalent FeTh4Al4Fe4 cuboctahedra, edges with six equivalent AlTh4Al2Fe6 cuboctahedra, faces with four equivalent FeTh4Al4Fe4 cuboctahedra, and faces with six equivalent AlTh4Al2Fe6 cuboctahedra. Both Al–Al bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗