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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn(NbS2)4 by Materials Project

Mn(NbS2)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent MnS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.47 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent MnS6 octahedra. All Nb–S bond lengths are 2.50 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Mn–S bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4CrS8 by Materials Project

Nb4CrS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent CrS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.46 Å) and four longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent CrS6 octahedra. All Nb–S bond lengths are 2.49 Å. Cr2+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Cr–S bond lengths are 2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Cr2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbRh by Materials Project

NbRh is Tetraauricupride-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to eight Rh atoms. There are a spread of Nb–Rh bond distances ranging from 2.76–2.88 Å. In the second Nb site, Nb is bonded to eight Rh atoms to form a mixture of distorted edge, corner, and face-sharing NbRh8 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.84 Å) Nb–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Nb atoms to form a mixture of distorted edge, corner, and face-sharing RhNb8 cuboctahedra. In the second Rh site, Rh is bonded in a 12-coordinate geometry to eight Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Si3 by Materials Project

Nb5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+2.40+ sites. In the first Nb+2.40+ site, Nb+2.40+ is bonded to six Si4- atoms to form distorted NbSi6 pentagonal pyramids that share corners with fifteen equivalent NbSi6 pentagonal pyramids, corners with four equivalent NbSi4 tetrahedra, edges with three equivalent NbSi6 pentagonal pyramids, edges with two equivalent NbSi4 tetrahedra, and faces with seven equivalent NbSi6 pentagonal pyramids. There are a spread of Nb–Si bond distances ranging from 2.66–2.95 Å. In the second Nb+2.40+ site, Nb+2.40+ is bonded to four equivalent Si4- atoms to form NbSi4 tetrahedra that share corners with sixteen equivalent NbSi6 pentagonal pyramids, edges with eight equivalent NbSi6 pentagonal pyramids, and edges with two equivalent NbSi4 tetrahedra. All Nb–Si bond lengths are 2.67 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Nb+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Nb+2.40+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4N3 by Materials Project

Nb4N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.18 Å) and two longer (2.21 Å) Nb–N bond lengths. In the second Nb+2.25+ site, Nb+2.25+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing NbN5 square pyramids. All Nb–N bond lengths are 2.21 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+2.25+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to six Nb+2.25+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Nb4O11 by Materials Project

Cs2Nb4O11 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.65 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.46 Å. There are nine 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 35–45°. There are a spread of Nb–O bond distances ranging from 1.88–2.17 Å. 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 35–43°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. In the fourth Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.86 Å) and two longer (1.91 Å) Nb–O bond length. 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 35–45°. There are a spread of Nb–O bond distances ranging from 1.88–2.17 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of Nb–O bond distances ranging from 1.89–2.28 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two NbO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Nb–O bond distances ranging from 1.88–2.29 Å. In the eighth Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.86 Å) and two longer (1.91 Å) Nb–O bond length. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two NbO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Nb–O bond distances ranging from 1.87–2.29 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa2Nb3O10 by Materials Project

LiCa2Nb3O10 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.36 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.34 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.62 Å. There are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.43 Å. 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 30–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.43 Å. 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 30–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.43 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.42 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. The O–Nb bond length is 2.07 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ca2+, and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ca2+, and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. The O–Nb bond length is 1.97 Å. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNb3NO7 by Materials Project

SrNb3NO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.63–2.65 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.41 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.41 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.96 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.43 Å. In the fifth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedral tilt angles are 31°. The Nb–N bond length is 2.04 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.40 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.85–2.59 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Sr2+ and two Nb5+ atoms to form distorted corner-sharing NSr2Nb2 tetrahedra. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two Nb5+ atoms to form distorted corner-sharing OSr2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNb4O14 by Materials Project

SrNb4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr is bonded to eight O atoms to form SrO8 hexagonal bipyramids that share edges with six equivalent NbO6 octahedra. There are six shorter (2.69 Å) and two longer (2.72 Å) Sr–O bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six equivalent O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Nb–O bond lengths are 2.00 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two equivalent SrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–40°. All Nb–O bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sr and two equivalent Nb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the third O site, O is bonded in a single-bond geometry to one Sr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg6Nb by Materials Project

NaMg6Nb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with four equivalent NbMg12 cuboctahedra, and faces with twelve MgNa2Mg8Nb2 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.14–3.32 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. There are four shorter (3.16 Å) and four longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.14 Å. In the second Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.36 Å. Both Mg–Nb bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. Both Mg–Nb bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. Both Mg–Nb bond lengths are 3.07 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with twelve MgNa2Mg8Nb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Nb by Materials Project

RbMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8Nb2 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with four equivalent MgRb2Mg8Nb2 cuboctahedra, and faces with four equivalent NbMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.39–3.55 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb, eight Mg, and two equivalent Nb atoms to form distorted MgRb2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgRb2Mg8Nb2 cuboctahedra, edges with four equivalent RbMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent MgRb2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.32 Å. There are one shorter (3.37 Å) and one longer (3.41 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Nb atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.04 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.05 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.05 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent RbMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent RbMg12 cuboctahedra, and faces with four equivalent MgRb2Mg8Nb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAlFe4 by Materials Project

NbFe4Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Fe, and one Al atom. All Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Fe bond distances ranging from 2.75–2.90 Å. The Nb–Al bond length is 2.83 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Al atoms to form FeAl6Fe6 cuboctahedra that share corners with twelve equivalent FeNb3Al3Fe6 cuboctahedra, edges with six equivalent FeAl6Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.37 Å. All Fe–Al bond lengths are 2.80 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeNb3Al3Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeAl6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the third Fe site, Fe is bonded to three equivalent Nb, six Fe, and three equivalent Al atoms to form FeNb3Al3Fe6 cuboctahedra that share corners with eighteen FeAl6Fe6 cuboctahedra, edges with six equivalent FeNb3Al3Fe6 cuboctahedra, and faces with eighteen FeAl6Fe6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.44 Å) Fe–Fe bond lengths. There are one shorter (2.71 Å) and two longer (2.82 Å) Fe–Al bond lengths. Al is bonded in a 12-coordinate geometry to one Nb, twelve Fe, and three equivalent Al atoms. All Al–Al bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4CoSe8 by Materials Project

Nb4CoSe8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with six equivalent NbSe6 pentagonal pyramids and faces with two equivalent CoSe6 octahedra. All Nb–Se bond lengths are 2.60 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent CoSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.58 Å) and four longer (2.64 Å) Nb–Se bond lengths. Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Co–Se bond lengths are 2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(NbSe2)4 by Materials Project

Mn(NbSe2)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with six equivalent NbSe6 pentagonal pyramids and faces with two equivalent MnSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent MnSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.59 Å) and four longer (2.64 Å) Nb–Se bond lengths. Mn2+ is bonded to six equivalent Se2- atoms to form MnSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Mn–Se bond lengths are 2.60 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNbFe4 by Materials Project

TiNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to three equivalent Ti, one Nb, and twelve Fe atoms. All Ti–Ti bond lengths are 2.90 Å. The Ti–Nb bond length is 2.89 Å. There are three shorter (2.76 Å) and nine longer (2.78 Å) Ti–Fe bond lengths. Nb is bonded in a 12-coordinate geometry to one Ti, three equivalent Nb, and twelve Fe atoms. All Nb–Nb bond lengths are 2.95 Å. There are a spread of Nb–Fe bond distances ranging from 2.76–2.87 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeTi3Nb3Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent FeTi3Nb3Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the third Fe site, Fe is bonded to three equivalent Ti, three equivalent Nb, and six Fe atoms to form FeTi3Nb3Fe6 cuboctahedra that share corners with eighteen FeNb6Fe6 cuboctahedra, edges with six equivalent FeTi3Nb3Fe6 cuboctahedra, and faces with eighteen FeNb6Fe6 cuboctahedra. There are two shorter (2.32 Å) and two longer (2.42 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6Nb by Materials Project

KMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, edges with four equivalent MgK2Mg8Nb2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MgK2Mg8Nb2 cuboctahedra, and faces with six equivalent NbMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.23–3.29 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent K, five Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.23 Å. Both Mg–Nb bond lengths are 3.08 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, six Mg, and two equivalent Nb atoms. All Mg–Mg bond lengths are 3.18 Å. Both Mg–Nb bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.44 Å. There are one shorter (3.23 Å) and one longer (3.28 Å) Mg–Nb bond lengths. In the fourth Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Nb atoms to form distorted MgK2Mg8Nb2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with six equivalent MgK2Mg8Nb2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MgK2Mg8Nb2 cuboctahedra, and faces with two equivalent NbMg12 cuboctahedra. Both Mg–Nb bond lengths are 3.29 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent MgK2Mg8Nb2 cuboctahedra, corners with six equivalent NbMg12 cuboctahedra, edges with two equivalent MgK2Mg8Nb2 cuboctahedra, faces with two equivalent MgK2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent KMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg6Nb by Materials Project

CaMg6Nb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with eight equivalent MgCa2Mg8Nb2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four equivalent MgCa2Mg8Nb2 cuboctahedra, and faces with four equivalent NbMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.18–3.35 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Nb atoms to form distorted MgCa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgCa2Mg8Nb2 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent MgCa2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.23 Å. There are one shorter (3.17 Å) and one longer (3.20 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.45 Å. Both Mg–Nb bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.08 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.09 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent CaMg12 cuboctahedra, edges with eight equivalent MgCa2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent CaMg12 cuboctahedra, and faces with four equivalent MgCa2Mg8Nb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb4O14 by Materials Project

BaNb4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba is bonded to eight O atoms to form BaO8 hexagonal bipyramids that share edges with six equivalent NbO6 octahedra. There are six shorter (2.76 Å) and two longer (2.94 Å) Ba–O bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six equivalent O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Nb–O bond lengths are 2.01 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ba atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ba and two equivalent Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb atoms.

36 MATERIALS SCIENCE↗