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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca13Nb3(Si2O9)4 by Materials Project

Ca13Nb3(Si2O9)4 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two NbO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ca–O bond distances ranging from 2.29–2.59 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two NbO6 octahedra, corners with five SiO4 tetrahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Ca–O bond distances ranging from 2.31–2.48 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ca–O bond distances ranging from 2.30–2.56 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five SiO4 tetrahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.87 Å. In the seventh 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 2.21–2.77 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.86 Å. In the ninth 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 2.31–2.87 Å. In the tenth 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 2.34–2.84 Å. In the eleventh 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 2.28–2.87 Å. In the twelfth 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 2.23–2.64 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.94 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Nb–O bond distances ranging from 1.89–2.30 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with four CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with four CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–78°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra, corners with three CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–67°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–72°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–63°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one Nb+4.67+ atom to form distorted OCa3Nb trigonal pyramids that share corners with three OCa3Si tetrahedra and an edgeedge with one OCa4 tetrahedra. In the fourth O2- site, O2- is bonded to three Ca2+ and one Nb+4.67+ atom to form distorted OCa3Nb tetrahedra that share corners with five OCa3Si tetrahedra and an edgeedge with one OCa2Nb2 tetrahedra. In the fifth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share corners with three OCa2Nb2 tetrahedra and a cornercorner with one OCa3Nb trigonal pyramid. In the sixth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share corners with two OCa2Nb2 tetrahedra and a cornercorner with one OCa3Nb trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the ninth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted corner-sharing OCa3Si tetrahedra. In the tenth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share corners with two OCa4 tetrahedra and a cornercorner with one OCa3Nb trigonal pyramid. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb+4.67+ atom. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Nb+4.67+ atoms to form distorted OCa2Nb2 tetrahedra that share corners with four OCa3Nb tetrahedra and an edgeedge with one OCa2Nb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded to four Ca2+ atoms to form OCa4 tetrahedra that share corners with three OCa3Si tetrahedra and an edgeedge with one OCa3Nb trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb+4.67+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb+4.67+ atom. In the twenty-sixth O2- site, O2- is bonded to two Ca2+ and two Nb+4.67+ atoms to form distorted OCa2Nb2 tetrahedra that share corners with two OCa3Si tetrahedra and edges with two OCa3Nb tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb3(PO5)3 by Materials Project

KNb3P3O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.45 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Nb–O bond distances ranging from 1.89–2.09 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Nb–O bond distances ranging from 1.92–2.12 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Nb–O bond distances ranging from 1.89–2.09 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There is one shorter (1.52 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Nb+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb+4.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb+4.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb+4.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb+4.67+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb+4.67+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Nb+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb10O18 by Materials Project

NaNb10O18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, edges with six NbO5 square pyramids, faces with four NbO6 octahedra, and faces with two equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Na–O bond distances ranging from 2.77–2.99 Å. There are five inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NaO12 cuboctahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–45°. There are a spread of Nb–O bond distances ranging from 2.09–2.20 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, an edgeedge with one NaO12 cuboctahedra, and edges with two NbO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.05–2.20 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NaO12 cuboctahedra, corners with three NbO6 octahedra, corners with five NbO5 square pyramids, an edgeedge with one NaO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Nb–O bond distances ranging from 2.07–2.28 Å. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NaO12 cuboctahedra, corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, edges with two NbO6 octahedra, an edgeedge with one NbO5 square pyramid, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–O bond distances ranging from 2.00–2.16 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, an edgeedge with one NbO6 octahedra, edges with two NbO5 square pyramids, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Nb+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and three Nb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and three Nb+3.50+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and three Nb+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Nb+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Nb7S24 by Materials Project

Ba8Nb7S24 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with five NbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–32°. There are a spread of Ba–S bond distances ranging from 3.41–3.54 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with four NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Ba–S bond distances ranging from 3.40–3.55 Å. In the third Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with five NbS6 octahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of Ba–S bond distances ranging from 3.39–3.53 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with five NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with five NbS6 octahedra. The corner-sharing octahedra tilt angles range from 17–32°. There are a spread of Ba–S bond distances ranging from 3.39–3.53 Å. There are four inequivalent Nb+4.57+ sites. In the first Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are three shorter (2.31 Å) and three longer (2.72 Å) Nb–S bond lengths. In the second Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.41–2.56 Å. In the third Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.47–2.51 Å. In the fourth Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two equivalent NbS6 octahedra. There are four shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the ninth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the eleventh S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Nb16O23 by Materials Project

Ba3Nb16O23 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four equivalent NbO5 square pyramids, faces with three BaO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.93–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.92–3.04 Å. There are five inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are four shorter (2.11 Å) and one longer (2.24 Å) Nb–O bond lengths. In the second Nb+2.50+ site, Nb+2.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids and faces with four BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.15 Å. In the third Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.11–2.15 Å. In the fourth Nb+2.50+ site, Nb+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.16 Å. In the fifth Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.11–2.18 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Nb+2.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.50+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Nb+2.50+ atoms. In the eighth O2- site, O2- is bonded in a square co-planar geometry to four Nb+2.50+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Nb5S16 by Materials Project

Nd6Nb5S16 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.14 Å. In the second Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with three equivalent NdS7 pentagonal bipyramids, corners with four NbS6 pentagonal pyramids, edges with two equivalent NdS7 pentagonal bipyramids, and an edgeedge with one NbS6 pentagonal pyramid. There are a spread of Nd–S bond distances ranging from 2.87–3.00 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–2.99 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.21 Å. There are six inequivalent Nb+2.80+ sites. In the first Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with two equivalent NdS7 pentagonal bipyramids and edges with six NbS6 pentagonal pyramids. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent NdS7 pentagonal bipyramids and edges with six NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the third Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the fourth Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent NdS7 pentagonal bipyramids and edges with six NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.51 Å) Nb–S bond lengths. In the fifth Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.53 Å. In the sixth Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.47 Å) and four longer (2.50 Å) Nb–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Nd3+ and three Nb+2.80+ atoms. In the second S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four SNd5 trigonal bipyramids, corners with two equivalent SNdNb3 trigonal pyramids, and edges with eight SNd5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four SNd5 trigonal bipyramids, corners with two SNdNb3 trigonal pyramids, and edges with eight SNd5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Nd3+ and three Nb+2.80+ atoms to form distorted SNdNb3 trigonal pyramids that share corners with five SNd5 trigonal bipyramids and a faceface with one SNdNb3 trigonal pyramid. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Nd3+ and three Nb+2.80+ atoms. In the sixth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four SNd5 trigonal bipyramids, corners with three equivalent SNdNb3 trigonal pyramids, and edges with eight SNd5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four SNd5 trigonal bipyramids, corners with three SNdNb3 trigonal pyramids, and edges with eight SNd5 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two Nd3+ and three Nb+2.80+ atoms. In the ninth S2- site, S2- is bonded to one Nd3+ and three Nb+2.80+ atoms to form distorted SNdNb3 trigonal pyramids that share corners with five SNd5 trigonal bipyramids, corners with four equivalent SNdNb3 trigonal pyramids, and a faceface with one SNdNb3 trigonal pyramid. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two Nd3+ and three Nb+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Co2PdSe12 by Materials Project

Co2Nb4PdSe12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Co2Nb4PdSe12 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form NbSe6 octahedra that share a cornercorner with one NbSe6 pentagonal pyramid, edges with four NbSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.57–2.73 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form NbSe6 octahedra that share a cornercorner with one NbSe6 pentagonal pyramid, edges with four NbSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.56–2.74 Å. In the third Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share a cornercorner with one NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–Se bond distances ranging from 2.55–2.65 Å. In the fourth Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share a cornercorner with one NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–Se bond distances ranging from 2.55–2.64 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.37–2.42 Å. In the second Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.37–2.43 Å. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Pd–Se bond distances ranging from 2.47–2.50 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.50+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.50+ and two equivalent Co2+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nb+4.50+ and two equivalent Co2+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nb+4.50+ and two equivalent Co2+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Co2+ atom. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.50+ and two equivalent Co2+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Nb4SnO12 by Materials Project

Li3Nb4SnO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.40 Å. There are four inequivalent Nb+4.25+ sites. In the first Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. In the second Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Nb–O bond distances ranging from 1.97–2.12 Å. In the third Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Nb–O bond distances ranging from 1.93–2.20 Å. In the fourth Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.20 Å. Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.31–2.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb+4.25+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb+4.25+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two Nb+4.25+, and one Sn4+ atom to form distorted corner-sharing OLiNb2Sn tetrahedra. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb+4.25+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Nb+4.25+, and one Sn4+ atom to form distorted corner-sharing OLiNb2Sn tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb+4.25+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb+4.25+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Nb4ZnO12 by Materials Project

Li3Nb4ZnO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.36 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. There are four inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.95–2.14 Å. In the third Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.11 Å. In the fourth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Nb–O bond distances ranging from 1.93–2.17 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb+4.75+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb+4.75+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb+4.75+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.75+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Nb+4.75+, and one Zn2+ atom to form distorted corner-sharing OLiNb2Zn trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.75+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb+4.75+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Nb+4.75+, and one Zn2+ atom to form distorted corner-sharing OLiNb2Zn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Nb15O24 by Materials Project

K4Nb15O24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of K–O bond distances ranging from 2.91–2.97 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are four shorter (2.92 Å) and eight longer (2.95 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of K–O bond distances ranging from 2.90–2.99 Å. There are five inequivalent Nb+2.93+ sites. In the first Nb+2.93+ site, Nb+2.93+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids and faces with four KO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 1.95–2.15 Å. In the second Nb+2.93+ site, Nb+2.93+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.01–2.13 Å. In the third Nb+2.93+ site, Nb+2.93+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids and faces with four KO12 cuboctahedra. There are two shorter (2.07 Å) and three longer (2.11 Å) Nb–O bond lengths. In the fourth Nb+2.93+ site, Nb+2.93+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.13 Å) Nb–O bond lengths. In the fifth Nb+2.93+ site, Nb+2.93+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.07–2.14 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.93+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb+2.93+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the fifth O2- site, O2- is bonded in a square co-planar geometry to four Nb+2.93+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the seventh O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.93+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two equivalent Nb+2.93+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb10O18 by Materials Project

LiNb10O18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.75 Å. There are five inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four NbO6 octahedra and corners with six NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–45°. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with three NbO6 octahedra, corners with five NbO5 square pyramids, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–55°. There are a spread of Nb–O bond distances ranging from 2.07–2.28 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and edges with two NbO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.05–2.20 Å. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, edges with two NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–O bond distances ranging from 2.01–2.16 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Nd4Nb6(FeO14)2 by Materials Project

Ca3Nd4Nb6(FeO14)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share an edgeedge with one CaO8 hexagonal bipyramid, edges with four NdO8 hexagonal bipyramids, edges with two FeO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. In the second Ca site, Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent CaO8 hexagonal bipyramids, edges with four NdO8 hexagonal bipyramids, and edges with six NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.70 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded to eight O atoms to form distorted NdO8 hexagonal bipyramids that share edges with two NdO8 hexagonal bipyramids, edges with three CaO8 hexagonal bipyramids, edges with two FeO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.27–2.70 Å. In the second Nd site, Nd is bonded to eight O atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent CaO8 hexagonal bipyramids, edges with two equivalent NdO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.19–2.64 Å. In the third Nd site, Nd is bonded to eight O atoms to form NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four CaO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.31–2.60 Å. There are four inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four NbO6 octahedra, edges with two equivalent NdO8 hexagonal bipyramids, and edges with four CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four NbO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with two equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–45°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two FeO6 octahedra, corners with four NbO6 octahedra, edges with two NdO8 hexagonal bipyramids, and edges with three CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two FeO6 octahedra, corners with four NbO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, and edges with four NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Fe–O bond distances ranging from 1.96–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There are two shorter (1.99 Å) and four longer (2.02 Å) Fe–O bond lengths. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two Nb atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Nd and two Nb atoms. In the third O site, O is bonded in a trigonal planar geometry to one Ca and two Nd atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Ca, one Nd, one Nb, and one Fe atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Nd, one Nb, and one Fe atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ca, one Nd, one Nb, and one Fe atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nd, one Nb, and one Fe atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Ca, one Nd, one Nb, and one Fe atom. In the ninth O site, O is bonded to one Ca, one Nd, and two Nb atoms to form distorted OCaNdNb2 tetrahedra that share corners with four OCaNdNb2 tetrahedra and an edgeedge with one OCa2Nd2 tetrahedra. In the tenth O site, O is bonded to two Ca and two Nd atoms to form a mixture of edge and corner-sharing OCa2Nd2 tetrahedra. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Ca, one Nd, one Nb, and one Fe atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Nd and two Nb atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Ca and two Nb atoms. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ca, one Nd, and two Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNb8(FeO8)3 by Materials Project

Nb8Mn(FeO8)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Nb+4.62+ sites. In the first Nb+4.62+ site, Nb+4.62+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.35 Å. In the second Nb+4.62+ site, Nb+4.62+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.35 Å. In the third Nb+4.62+ site, Nb+4.62+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.36 Å. In the fourth Nb+4.62+ site, Nb+4.62+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.35 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra. There are four shorter (2.17 Å) and two longer (2.23 Å) Mn–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.14–2.19 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are four shorter (2.15 Å) and two longer (2.19 Å) Fe–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.62+, one Mn2+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.62+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Nb+4.62+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Nb+4.62+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Nb+4.62+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Nb+4.62+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.62+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.62+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.62+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.62+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.62+, one Mn2+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.62+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3SiNi8 by Materials Project

Nb3Ni8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Ni, and three equivalent Si atoms. The Nb–Nb bond length is 2.94 Å. There are three shorter (2.73 Å) and nine longer (2.81 Å) Nb–Ni bond lengths. All Nb–Si bond lengths are 2.88 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.97 Å. There are a spread of Nb–Ni bond distances ranging from 2.75–2.82 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to three equivalent Nb, twelve Ni, and one Si atom. There are a spread of Nb–Ni bond distances ranging from 2.73–2.90 Å. The Nb–Si bond length is 2.88 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Nb, six Ni, and three equivalent Si atoms to form NiNb3Si3Ni6 cuboctahedra that share corners with twelve NiNb4Si2Ni6 cuboctahedra, edges with six equivalent NiNb3Si3Ni6 cuboctahedra, and faces with twenty NiNb6Ni6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.38 Å) Ni–Ni bond lengths. All Ni–Si bond lengths are 2.79 Å. In the second Ni site, Ni is bonded to six Nb and six Ni atoms to form NiNb6Ni6 cuboctahedra that share corners with twelve NiNb4Si2Ni6 cuboctahedra, edges with six equivalent NiNb6Ni6 cuboctahedra, and faces with twenty NiNb3Si3Ni6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.41 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four Nb, six Ni, and two equivalent Si atoms to form distorted NiNb4Si2Ni6 cuboctahedra that share corners with eighteen NiNb3Si3Ni6 cuboctahedra, edges with six NiNb5SiNi6 cuboctahedra, and faces with eighteen NiNb3Si3Ni6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.43 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.87 Å. In the fourth Ni site, Ni is bonded to five Nb, six Ni, and one Si atom to form NiNb5SiNi6 cuboctahedra that share corners with eighteen NiNb3Si3Ni6 cuboctahedra, edges with six NiNb5SiNi6 cuboctahedra, and faces with eighteen NiNb3Si3Ni6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.44 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.64 Å. Si is bonded in a 4-coordinate geometry to four Nb and twelve Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Cr8Si by Materials Project

Nb3Cr8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to one Nb, twelve Cr, and three equivalent Si atoms. The Nb–Nb bond length is 3.06 Å. There are a spread of Nb–Cr bond distances ranging from 2.77–2.86 Å. All Nb–Si bond lengths are 2.95 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms. All Nb–Nb bond lengths are 2.98 Å. There are a spread of Nb–Cr bond distances ranging from 2.84–2.87 Å. In the third Nb site, Nb is bonded in a 1-coordinate geometry to three equivalent Nb, twelve Cr, and one Si atom. There are a spread of Nb–Cr bond distances ranging from 2.84–2.89 Å. The Nb–Si bond length is 2.94 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to three equivalent Nb, six Cr, and three equivalent Si atoms to form CrNb3Cr6Si3 cuboctahedra that share corners with twelve CrNb4Cr6Si2 cuboctahedra, edges with six equivalent CrNb3Cr6Si3 cuboctahedra, and faces with twenty CrNb6Cr6 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.43 Å) Cr–Cr bond lengths. All Cr–Si bond lengths are 2.85 Å. In the second Cr site, Cr is bonded to six Nb and six Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with twelve CrNb4Cr6Si2 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with twenty CrNb3Cr6Si3 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the third Cr site, Cr is bonded to four Nb, six Cr, and two equivalent Si atoms to form CrNb4Cr6Si2 cuboctahedra that share corners with eighteen CrNb3Cr6Si3 cuboctahedra, edges with six CrNb5Cr6Si cuboctahedra, and faces with eighteen CrNb3Cr6Si3 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.46 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.83 Å. In the fourth Cr site, Cr is bonded to five Nb, six Cr, and one Si atom to form CrNb5Cr6Si cuboctahedra that share corners with eighteen CrNb3Cr6Si3 cuboctahedra, edges with six CrNb5Cr6Si cuboctahedra, and faces with eighteen CrNb3Cr6Si3 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.49 Å) Cr–Cr bond lengths. The Cr–Si bond length is 2.82 Å. Si is bonded in a 9-coordinate geometry to four Nb and twelve Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6O15F by Materials Project

Nb6O15F crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded to five O and two equivalent F atoms to form NbO5F2 pentagonal bipyramids that share corners with two equivalent NbO5F2 pentagonal bipyramids and edges with five NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.12 Å. Both Nb–F bond lengths are 1.99 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 an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–40°. There are a spread of Nb–O bond distances ranging from 1.93–2.20 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–40°. There are a spread of Nb–O bond distances ranging from 1.94–2.20 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the third O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Nb atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Nb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent Nb atoms. F is bonded in a linear geometry to two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Co8Si by Materials Project

Nb3Co8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Co, and three equivalent Si atoms. The Nb–Nb bond length is 2.85 Å. There are three shorter (2.70 Å) and nine longer (2.78 Å) Nb–Co bond lengths. All Nb–Si bond lengths are 2.84 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Nb bond lengths are 3.00 Å. There are a spread of Nb–Co bond distances ranging from 2.76–2.79 Å. In the third Nb site, Nb is bonded in a 10-coordinate geometry to three equivalent Nb, twelve Co, and one Si atom. There are a spread of Nb–Co bond distances ranging from 2.67–2.94 Å. The Nb–Si bond length is 2.83 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Nb, six Co, and three equivalent Si atoms to form CoNb3Co6Si3 cuboctahedra that share corners with twelve CoNb4Co6Si2 cuboctahedra, edges with six equivalent CoNb3Co6Si3 cuboctahedra, and faces with twenty CoNb6Co6 cuboctahedra. There are three shorter (2.34 Å) and three longer (2.36 Å) Co–Co bond lengths. All Co–Si bond lengths are 2.76 Å. In the second Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with twelve CoNb4Co6Si2 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with twenty CoNb3Co6Si3 cuboctahedra. There are three shorter (2.35 Å) and three longer (2.39 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four Nb, six Co, and two equivalent Si atoms to form distorted CoNb4Co6Si2 cuboctahedra that share corners with eighteen CoNb3Co6Si3 cuboctahedra, edges with six CoNb5Co6Si cuboctahedra, and faces with eighteen CoNb3Co6Si3 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.41 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.87 Å. In the fourth Co site, Co is bonded to five Nb, six Co, and one Si atom to form CoNb5Co6Si cuboctahedra that share corners with eighteen CoNb3Co6Si3 cuboctahedra, edges with six CoNb5Co6Si cuboctahedra, and faces with eighteen CoNb3Co6Si3 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.42 Å) Co–Co bond lengths. The Co–Si bond length is 2.55 Å. Si is bonded in a 7-coordinate geometry to four Nb and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3AlCr8 by Materials Project

Nb3Cr8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Cr, and three equivalent Al atoms. The Nb–Nb bond length is 3.06 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–2.88 Å. All Nb–Al bond lengths are 2.97 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms. All Nb–Nb bond lengths are 2.98 Å. There are six shorter (2.86 Å) and six longer (2.88 Å) Nb–Cr bond lengths. In the third Nb site, Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Cr, and one Al atom. There are nine shorter (2.86 Å) and three longer (2.88 Å) Nb–Cr bond lengths. The Nb–Al bond length is 2.98 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to three equivalent Nb, six Cr, and three equivalent Al atoms to form CrNb3Al3Cr6 cuboctahedra that share corners with twelve CrNb4Al2Cr6 cuboctahedra, edges with six equivalent CrNb3Al3Cr6 cuboctahedra, and faces with twenty CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.45 Å. All Cr–Al bond lengths are 2.86 Å. In the second Cr site, Cr is bonded to six Nb and six Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with twelve CrNb4Al2Cr6 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with twenty CrNb3Al3Cr6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Cr–Cr bond lengths. In the third Cr site, Cr is bonded to four Nb, six Cr, and two equivalent Al atoms to form CrNb4Al2Cr6 cuboctahedra that share corners with eighteen CrNb3Al3Cr6 cuboctahedra, edges with six CrNb5AlCr6 cuboctahedra, and faces with eighteen CrNb3Al3Cr6 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.47 Å) Cr–Cr bond lengths. Both Cr–Al bond lengths are 2.85 Å. In the fourth Cr site, Cr is bonded to five Nb, six Cr, and one Al atom to form CrNb5AlCr6 cuboctahedra that share corners with eighteen CrNb3Al3Cr6 cuboctahedra, edges with six CrNb5AlCr6 cuboctahedra, and faces with eighteen CrNb3Al3Cr6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.49 Å) Cr–Cr bond lengths. The Cr–Al bond length is 2.85 Å. Al is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms.

36 MATERIALS SCIENCE↗