Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Nb”

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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy2Nb3Ge4 by Materials Project

Dy2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.86–3.10 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–Ge bond distances ranging from 2.75–2.87 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Dy, four Nb, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Dy, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Dy, four Nb, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgNbO15 by Materials Project

KMgNbO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.62–3.18 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.34 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are four shorter (2.00 Å) and two longer (2.31 Å) Mg–O bond lengths. Nb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.15 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one O atom. The O–O bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Nb and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.43 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Mg and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K, one Nb, and one O atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. The O–O bond length is 1.38 Å. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.37 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one K and one Mg atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one O atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Nb3Ge4 by Materials Project

Sc2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.77–3.01 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.62–2.80 Å. In the second Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Nb–Ge bond distances ranging from 2.69–2.81 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four Nb, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four Nb, and one Ge atom. The Ge–Ge bond length is 2.76 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sc, six Nb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Co2C by Materials Project

Nb4Co2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Nb–Co bond lengths are 2.51 Å. In the second Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Co and two equivalent C atoms. There are two shorter (2.82 Å) and two longer (3.03 Å) Nb–Co bond lengths. Both Nb–C bond lengths are 2.19 Å. Co is bonded in a 12-coordinate geometry to nine Nb and three equivalent Co atoms. All Co–Co bond lengths are 2.64 Å. C is bonded to six equivalent Nb atoms to form corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Fe2N by Materials Project

Nb4Fe2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Nb–Fe bond lengths are 2.52 Å. In the second Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Fe and two equivalent N atoms. There are two shorter (2.81 Å) and two longer (3.05 Å) Nb–Fe bond lengths. Both Nb–N bond lengths are 2.19 Å. Fe is bonded in a 12-coordinate geometry to nine Nb and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.68 Å. N is bonded to six equivalent Nb atoms to form corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Nb3Ge4 by Materials Project

Er2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.85–3.07 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Ge bond distances ranging from 2.74–2.85 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Er, four Nb, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Er, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Er, four Nb, and one Ge atom. The Ge–Ge bond length is 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4LiNb5O15 by Materials Project

Na4LiNb5O15 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.60 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.60 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.40 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.29 Å) and three longer (2.40 Å) Li–O bond lengths. There are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are three shorter (1.90 Å) and three longer (2.17 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are three shorter (1.92 Å) and three longer (2.16 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are three shorter (1.92 Å) and three longer (2.16 Å) Nb–O bond lengths. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are three shorter (1.91 Å) and three longer (2.18 Å) Nb–O bond lengths. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are three shorter (1.91 Å) and three longer (2.18 Å) Nb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, one Li1+, and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, one Li1+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be15(Nb3Cu4)2 by Materials Project

Be15(Nb3Cu4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to six Be, three equivalent Nb, and three equivalent Cu atoms to form a mixture of distorted corner and face-sharing BeBe6Nb3Cu3 cuboctahedra. There are three shorter (2.22 Å) and three longer (2.35 Å) Be–Be bond lengths. All Be–Nb bond lengths are 2.67 Å. All Be–Cu bond lengths are 2.34 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to four equivalent Be, four equivalent Nb, and four equivalent Cu atoms. All Be–Nb bond lengths are 2.78 Å. All Be–Cu bond lengths are 2.36 Å. In the third Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Be–Cu bond lengths are 2.30 Å. Nb is bonded in a 8-coordinate geometry to eight Be, four equivalent Nb, and four equivalent Cu atoms. All Nb–Nb bond lengths are 2.96 Å. All Nb–Cu bond lengths are 2.74 Å. Cu is bonded in a 10-coordinate geometry to seven Be and three equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNdNb2O7 by Materials Project

CaNdNb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent CaO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, and edges with six NbO6 octahedra. There are two shorter (2.29 Å) and six longer (2.68 Å) Ca–O bond lengths. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four equivalent CaO8 hexagonal bipyramids, and edges with six NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are four shorter (2.04 Å) and two longer (2.05 Å) Nb–O bond lengths. In the second Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent NdO8 hexagonal bipyramids, and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are two shorter (2.03 Å) and four longer (2.04 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb+4.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Nb+4.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Nb+4.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Nd3+ atoms to form corner-sharing OCa2Nd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be4NbMo by Materials Project

Be4NbMo crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Mo atoms to form BeBe6Mo6 cuboctahedra that share corners with twelve equivalent BeBe6Nb3Mo3 cuboctahedra, edges with six equivalent BeBe6Mo6 cuboctahedra, and faces with twenty BeBe6Nb6 cuboctahedra. All Be–Be bond lengths are 2.25 Å. All Be–Mo bond lengths are 2.66 Å. In the second Be site, Be is bonded to six equivalent Be and six equivalent Nb atoms to form BeBe6Nb6 cuboctahedra that share corners with twelve equivalent BeBe6Nb3Mo3 cuboctahedra, edges with six equivalent BeBe6Nb6 cuboctahedra, and faces with twenty BeBe6Mo6 cuboctahedra. All Be–Be bond lengths are 2.32 Å. All Be–Nb bond lengths are 2.67 Å. In the third Be site, Be is bonded to six Be, three equivalent Nb, and three equivalent Mo atoms to form distorted BeBe6Nb3Mo3 cuboctahedra that share corners with eighteen BeBe6Mo6 cuboctahedra, edges with six equivalent BeBe6Nb3Mo3 cuboctahedra, and faces with eighteen BeBe6Mo6 cuboctahedra. There are two shorter (2.22 Å) and two longer (2.33 Å) Be–Be bond lengths. There are two shorter (2.66 Å) and one longer (2.74 Å) Be–Nb bond lengths. There are one shorter (2.60 Å) and two longer (2.65 Å) Be–Mo bond lengths. Nb is bonded in a 1-coordinate geometry to twelve Be, three equivalent Nb, and one Mo atom. All Nb–Nb bond lengths are 2.82 Å. The Nb–Mo bond length is 2.73 Å. Mo is bonded in a 12-coordinate geometry to twelve Be and one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2B3 by Materials Project

Nb2B3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing NbB12 cuboctahedra. There are a spread of Nb–B bond distances ranging from 2.45–2.52 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Nb–B bond distances ranging from 2.38–2.59 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six equivalent Nb+4.50+ and three B3- atoms. There is two shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Nb+4.50+ and three B3- atoms. Both B–B bond lengths are 1.85 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven Nb+4.50+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Nb2Fe15 by Materials Project

Dy2Nb2Fe15 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.93–3.28 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Nb and eighteen Fe atoms. Both Dy–Nb bond lengths are 2.96 Å. There are a spread of Dy–Fe bond distances ranging from 2.98–3.25 Å. Nb is bonded in a 3-coordinate geometry to one Dy, one Nb, and twelve Fe atoms. The Nb–Nb bond length is 2.58 Å. There are a spread of Nb–Fe bond distances ranging from 2.60–2.91 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, two equivalent Nb, and eight Fe atoms to form distorted FeDy2Nb2Fe8 cuboctahedra that share corners with twenty-two FeDy2Nb2Fe8 cuboctahedra, edges with ten FeDy3NbFe8 cuboctahedra, and faces with eighteen FeDy2Nb2Fe8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.51 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to two Dy, two equivalent Nb, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeDy2Nb2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.66 Å. In the third Fe site, Fe is bonded to three Dy, one Nb, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeDy3NbFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Nb3Ge4 by Materials Project

Ho2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.85–3.07 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–Ge bond distances ranging from 2.74–2.85 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho, four Nb, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ho, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho, four Nb, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Fe3Si5 by Materials Project

Nb4Fe3Si5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb+2.75+ sites. In the first Nb+2.75+ site, Nb+2.75+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Nb–Si bond distances ranging from 2.77–2.85 Å. In the second Nb+2.75+ site, Nb+2.75+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Nb–Si bond distances ranging from 2.81–2.83 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.35–2.42 Å. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.41 Å) and two longer (2.49 Å) Fe–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Nb+2.75+, four Fe3+, and two equivalent Si4- atoms to form SiNb6Fe4Si2 cuboctahedra that share corners with fourteen SiNb6Fe4Si2 cuboctahedra, edges with six SiNb6Fe2Si4 cuboctahedra, and faces with eight SiNb6Fe2Si4 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.49 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded to six Nb+2.75+, two equivalent Fe3+, and four equivalent Si4- atoms to form a mixture of edge, face, and corner-sharing SiNb6Fe2Si4 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.48 Å) Si–Si bond lengths. In the third Si4- site, Si4- is bonded to six Nb+2.75+, two equivalent Fe3+, and four Si4- atoms to form SiNb6Fe2Si4 cuboctahedra that share corners with ten SiNb6Fe2Si4 cuboctahedra, edges with six SiNb6Fe4Si2 cuboctahedra, and faces with ten SiNb6Fe2Si4 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.49 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Al11Ir by Materials Project

Nb6IrAl11 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nb is bonded in a 1-coordinate geometry to four equivalent Nb, one Ir, and eleven Al atoms. There are a spread of Nb–Nb bond distances ranging from 3.05–3.21 Å. The Nb–Ir bond length is 3.09 Å. There are a spread of Nb–Al bond distances ranging from 2.93–3.05 Å. Ir is bonded to six equivalent Nb and six equivalent Al atoms to form distorted IrNb6Al6 cuboctahedra that share corners with twelve equivalent AlNb6Al6 cuboctahedra, edges with six equivalent AlNb6Al6 cuboctahedra, faces with two equivalent IrNb6Al6 cuboctahedra, and faces with twelve equivalent AlNb6Al6 cuboctahedra. All Ir–Al bond lengths are 2.54 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Nb and six Al atoms to form AlNb6Al6 cuboctahedra that share corners with two equivalent IrNb6Al6 cuboctahedra, corners with ten AlNb6Al6 cuboctahedra, edges with three equivalent AlNb6Al6 cuboctahedra, faces with two equivalent IrNb6Al6 cuboctahedra, and faces with thirteen AlNb6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.49–2.70 Å. In the second Al site, Al is bonded to six equivalent Nb and six equivalent Al atoms to form AlNb6Al6 cuboctahedra that share corners with six equivalent AlNb6Al6 cuboctahedra, edges with three equivalent IrNb6Al6 cuboctahedra, edges with three equivalent AlNb6Al6 cuboctahedra, and faces with fourteen AlNb6Al6 cuboctahedra. In the third Al site, Al is bonded in a distorted water-like geometry to six equivalent Nb, two equivalent Ir, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Nb3Ge4 by Materials Project

Gd2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Gd–Ge bond distances ranging from 2.88–3.11 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–Ge bond distances ranging from 2.75–2.90 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.64–2.78 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four Nb, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Gd, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four Nb, and one Ge atom. The Ge–Ge bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Co2N by Materials Project

Nb4Co2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Nb–Co bond lengths are 2.49 Å. In the second Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Co and two equivalent N atoms. There are two shorter (2.82 Å) and two longer (3.03 Å) Nb–Co bond lengths. Both Nb–N bond lengths are 2.18 Å. Co is bonded to nine Nb and three equivalent Co atoms to form distorted CoNb9Co3 cuboctahedra that share corners with six equivalent CoNb9Co3 cuboctahedra, corners with three equivalent NNb6 octahedra, faces with nine equivalent CoNb9Co3 cuboctahedra, and faces with three equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Co–Co bond lengths are 2.59 Å. N is bonded to six equivalent Nb atoms to form NNb6 octahedra that share corners with six equivalent CoNb9Co3 cuboctahedra, corners with six equivalent NNb6 octahedra, and faces with six equivalent CoNb9Co3 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Nb3Ge4 by Materials Project

Tb2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.87–3.11 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–Ge bond distances ranging from 2.75–2.89 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Nb, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Nb, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

36 MATERIALS SCIENCE↗