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Materials Data on Li20Nb19O60 by Materials Project

Li20Nb19O60 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-eight inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.33 Å. In the fourth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three NbO6 octahedra, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.34 Å. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. In the seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.38 Å. In the eighth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. In the ninth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. In the tenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.33 Å. In the eleventh Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three NbO6 octahedra, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two NbO6 octahedra and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the fifteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the sixteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. In the seventeenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the eighteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the nineteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.10 Å) and three longer (2.29 Å) Li–O bond lengths. In the twentieth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the twenty-first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the twenty-second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the twenty-third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.10 Å) and three longer (2.29 Å) Li–O bond lengths. In the twenty-fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.10 Å) and three longer (2.29 Å) Li–O bond lengths. In the twenty-fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the twenty-sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the twenty-seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the twenty-eighth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the twenty-ninth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the thirtieth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the thirty-first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. In the thirty-second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the thirty-third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the thirty-fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the thirty-fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the thirty-sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.38 Å. In the thirty-seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.30 Å. In the thirty-eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two NbO6 octahedra and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. There are thirty-five inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six NbO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the second Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six NbO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Nb–O bond distances ranging from 1.88–2.19 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. In the fourth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Nb–O bond distances ranging from 1.88–2.19 Å. In the fifth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.83–2.19 Å. In the sixth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six NbO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the ninth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the tenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Nb–O bond distances ranging from 1.81–2.24 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. In the fourteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the fifteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the sixteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the seventeenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the eighteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCrNi by Materials Project

CrNiNb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Ni atoms. There are one shorter (2.96 Å) and three longer (2.98 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.82–2.92 Å. There are a spread of Nb–Ni bond distances ranging from 2.81–2.85 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cr, and seven Ni atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–2.94 Å. There are a spread of Nb–Ni bond distances ranging from 2.82–2.90 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cr, and seven Ni atoms. There are one shorter (2.96 Å) and two longer (2.98 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–2.94 Å. There are a spread of Nb–Ni bond distances ranging from 2.82–2.90 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Ni atoms. The Nb–Nb bond length is 2.96 Å. There are a spread of Nb–Cr bond distances ranging from 2.82–2.92 Å. There are a spread of Nb–Ni bond distances ranging from 2.81–2.85 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Ni atoms. All Nb–Nb bond lengths are 2.98 Å. There are a spread of Nb–Cr bond distances ranging from 2.82–2.92 Å. There are a spread of Nb–Ni bond distances ranging from 2.81–2.85 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cr, and seven Ni atoms. There are two shorter (2.98 Å) and one longer (2.99 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–2.94 Å. There are a spread of Nb–Ni bond distances ranging from 2.82–2.90 Å. In the seventh Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Ni atoms. There are a spread of Nb–Cr bond distances ranging from 2.82–2.92 Å. There are a spread of Nb–Ni bond distances ranging from 2.81–2.85 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Nb, two equivalent Cr, and four Ni atoms to form distorted CrNb6Cr2Ni4 cuboctahedra that share corners with four equivalent CrNb6Cr4Ni2 cuboctahedra, corners with eight NiNb6Cr6 cuboctahedra, edges with six equivalent CrNb6Cr2Ni4 cuboctahedra, faces with eight CrNb6Cr2Ni4 cuboctahedra, and faces with twelve NiNb6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.40 Å. There are a spread of Cr–Ni bond distances ranging from 2.43–2.47 Å. In the second Cr site, Cr is bonded to six Nb, four Cr, and two equivalent Ni atoms to form distorted CrNb6Cr4Ni2 cuboctahedra that share corners with eight CrNb6Cr2Ni4 cuboctahedra, corners with ten NiNb6Cr2Ni4 cuboctahedra, edges with two equivalent CrNb6Cr4Ni2 cuboctahedra, edges with four equivalent NiNb6Cr2Ni4 cuboctahedra, faces with eight NiNb6Cr6 cuboctahedra, and faces with ten CrNb6Cr2Ni4 cuboctahedra. There are one shorter (2.39 Å) and one longer (2.41 Å) Cr–Cr bond lengths. There are one shorter (2.40 Å) and one longer (2.51 Å) Cr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Nb and six Cr atoms to form NiNb6Cr6 cuboctahedra that share corners with four equivalent CrNb6Cr2Ni4 cuboctahedra, corners with fourteen NiNb6Cr6 cuboctahedra, edges with six NiNb6Cr6 cuboctahedra, faces with four equivalent NiNb6Cr2Ni4 cuboctahedra, and faces with fourteen CrNb6Cr2Ni4 cuboctahedra. In the second Ni site, Ni is bonded to six Nb, two equivalent Cr, and four Ni atoms to form distorted NiNb6Cr2Ni4 cuboctahedra that share corners with eight NiNb6Cr6 cuboctahedra, corners with ten CrNb6Cr2Ni4 cuboctahedra, edges with two equivalent NiNb6Cr2Ni4 cuboctahedra, edges with four equivalent CrNb6Cr4Ni2 cuboctahedra, faces with eight CrNb6Cr2Ni4 cuboctahedra, and faces with ten NiNb6Cr6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.37–2.48 Å. In the third Ni site, Ni is bonded to six Nb, two equivalent Cr, and four equivalent Ni atoms to form distorted NiNb6Cr2Ni4 cuboctahedra that share corners with six NiNb6Cr6 cuboctahedra, corners with twelve CrNb6Cr2Ni4 cuboctahedra, edges with six NiNb6Cr6 cuboctahedra, faces with eight equivalent NiNb6Cr2Ni4 cuboctahedra, and faces with ten CrNb6Cr2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb8P15O56 by Materials Project

(Nb8(P5O17)3)2(O2)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of five water molecules and one Nb8(P5O17)3 framework. In the Nb8(P5O17)3 framework, there are eight inequivalent Nb+4.62+ sites. In the first Nb+4.62+ site, Nb+4.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.48–1.99 Å. In the second Nb+4.62+ site, Nb+4.62+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.17 Å. In the third Nb+4.62+ site, Nb+4.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.65–1.90 Å. In the fourth Nb+4.62+ site, Nb+4.62+ is bonded in a linear geometry to two O2- atoms. Both Nb–O bond lengths are 1.20 Å. In the fifth Nb+4.62+ site, Nb+4.62+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Nb–O bond distances ranging from 1.72–2.03 Å. In the sixth Nb+4.62+ site, Nb+4.62+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.72–2.22 Å. In the seventh Nb+4.62+ site, Nb+4.62+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) Nb–O bond length. In the eighth Nb+4.62+ site, Nb+4.62+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.49 Å. There are fifteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.54–2.43 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.05–2.29 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.13–1.99 Å. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.53 Å. In the fifth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.02 Å. In the sixth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.12–1.98 Å. In the seventh P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–2.16 Å. In the eighth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.13–1.93 Å. In the ninth P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.55–2.42 Å. In the tenth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.08–1.99 Å. In the eleventh P5+ site, P5+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.47 Å. In the twelfth P5+ site, P5+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.56 Å. In the thirteenth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.17–2.01 Å. In the fourteenth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.08–2.45 Å. In the fifteenth P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.53–2.43 Å. There are fifty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+, one P5+, and two O2- atoms. There is one shorter (1.91 Å) and one longer (1.96 Å) O–O bond length. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two P5+ and two O2- atoms. The O–O bond length is 1.89 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two P5+ and three O2- atoms. There are a spread of O–O bond distances ranging from 1.95–2.72 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 2.70 Å. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+, one P5+, and one O2- atom. The O–O bond length is 1.86 Å. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two P5+ and two O2- atoms. The O–O bond length is 1.92 Å. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Nb+4.62+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+, one P5+, and two O2- atoms. The O–O bond length is 2.04 Å. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one Nb+4.62+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two P5+ and three O2- atoms. There are one shorter (2.68 Å) and one longer (2.74 Å) O–O bond lengths. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Nb+4.62+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 2.62 Å. In the forty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two P5+ and three O2- atoms. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+, one P5+, and two O2- atoms. In the forty-eighth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the forty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the fiftieth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the fifty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn27Nb13O60 by Materials Project

Nb13Mn27O60 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Nb–O bond distances ranging from 2.01–2.13 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.13 Å. In the sixth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the eighth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Nb–O bond distances ranging from 1.93–2.19 Å. In the ninth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Nb–O bond distances ranging from 1.85–2.37 Å. In the tenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with nine MnO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with nine MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with eight MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, an edgeedge with one MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Nb–O bond distances ranging from 1.91–2.23 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six MnO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and a faceface with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are twenty-seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.40 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.35 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.38 Å. In the fourth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.34 Å. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.34 Å. In the sixth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.39 Å. In the seventh Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.34 Å. In the eighth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.43 Å. In the ninth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with six NbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of Mn–O bond distances ranging from 2.06–2.42 Å. In the tenth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.42 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with nine MnO6 octahedra, edges with three NbO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Mn–O bond distances ranging from 1.99–2.30 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three MnO6 octahedra, corners with six NbO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Mn–O bond distances ranging from 2.11–2.37 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three NbO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.27 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with nine MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NbO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Mn–O bond distances ranging from 2.02–2.30 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three NbO6 octahedra, corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Mn–O bond distances ranging from 2.14–2.30 Å. In the seventeenth Mn site, Mn is bonded to six O atoms to form a mixture of face, edge, and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Mn–O bond distances ranging from 2.02–2.11 Å. In the eighteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with nine MnO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Mn–O bond distances ranging from 2.03–2.20 Å. In the nineteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with five MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Mn–O bond distances ranging from 2.03–2.32 Å. In the twentieth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with eight MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Mn–O bond distances ranging from 2.12–2.25 Å. In the twenty-first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.39 Å. In the twenty-second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six NbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mn–O bond distances ranging from 2.10–2.30 Å. In the twenty-third Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Mn–O bond distances ranging from 2.08–2.26 Å. In the twenty-fourth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.66 Å. In the twenty-fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Mn–O bond distances ranging from 2.03–2.32 Å. In the twenty-sixth Mn site, Mn is bonded to six O atoms to form distorted MnO6 pentagonal pyramids that share corners with three NbO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.33 Å. In the twenty-seventh Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.60 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the second O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the third O site, O is bonded to two Nb and two Mn atoms to form distorted edge-sharing OMn2Nb2 trigonal pyramids. In the fourth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the fifth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nb and two Mn atoms. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the ninth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14Nb19O57 by Materials Project

Sr14Nb19O57 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are four shorter (2.86 Å) and eight longer (2.87 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are four shorter (2.86 Å) and eight longer (2.87 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–2.90 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.86 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.08 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are eight shorter (2.86 Å) and four longer (2.88 Å) Sr–O bond lengths. There are ten inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 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 faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 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 faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.95–2.15 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 faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are five shorter (2.03 Å) and one longer (2.05 Å) Nb–O bond lengths. In the fifth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Nb–O bond distances ranging from 1.83–2.29 Å. In the sixth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. In the seventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.02 Å) and two longer (2.05 Å) Nb–O bond lengths. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.04 Å) Nb–O bond lengths. In the ninth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.02–2.05 Å. In the tenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.04 Å) Nb–O bond lengths. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two Nb atoms. In the third O site, O is bonded to four equivalent Sr and two Nb atoms to form distorted OSr4Nb2 octahedra that share corners with four equivalent OSr4Nb2 octahedra, corners with eight equivalent OSr2Nb2 trigonal pyramids, edges with four equivalent OSr4Nb2 octahedra, and faces with four equivalent OSr2Nb2 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the fourth O site, O is bonded in a linear geometry to two Nb atoms. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Nb atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four equivalent Sr and two Nb atoms. In the eighth O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the thirteenth O site, O is bonded to two equivalent Sr and two equivalent Nb atoms to form distorted OSr2Nb2 trigonal pyramids that share corners with four equivalent OSr4Nb2 octahedra, corners with four equivalent OSr2Nb2 trigonal pyramids, edges with four equivalent OSr2Nb2 trigonal pyramids, and faces with two equivalent OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 57°. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the eighteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the twentieth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2P by Materials Project

PNb2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted water-like geometry to two equivalent P atoms. Both Nb–P bond lengths are 2.54 Å. In the second Nb site, Nb is bonded in a 2-coordinate geometry to two Nb and four P atoms. There are one shorter (2.45 Å) and one longer (2.61 Å) Nb–Nb bond lengths. There are two shorter (2.69 Å) and two longer (3.09 Å) Nb–P bond lengths. In the third Nb site, Nb is bonded in a distorted trigonal non-coplanar geometry to three P atoms. There are one shorter (2.62 Å) and two longer (2.63 Å) Nb–P bond lengths. In the fourth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.63 Å) and two longer (2.68 Å) Nb–P bond lengths. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.43–2.70 Å. In the sixth Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent P atoms. Both Nb–P bond lengths are 2.72 Å. In the seventh Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.53–2.98 Å. In the eighth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent P atoms. All Nb–P bond lengths are 2.76 Å. In the ninth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.53–2.83 Å. In the tenth Nb site, Nb is bonded to two equivalent Nb and four P atoms to form corner-sharing NbNb2P4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Nb–Nb bond lengths are 1.99 Å. There are two shorter (2.50 Å) and two longer (2.97 Å) Nb–P bond lengths. In the eleventh Nb site, Nb is bonded in a 1-coordinate geometry to two equivalent Nb and one P atom. The Nb–P bond length is 2.52 Å. In the twelfth Nb site, Nb is bonded in a 2-coordinate geometry to four Nb atoms. There are five inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the second P site, P is bonded in a 6-coordinate geometry to six Nb atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Nb atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to seven Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb17Ir3Se40 by Materials Project

Nb7Ir3Se20(NbSe2)10 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Nb7Ir3Se20 sheets oriented in the (1, 0, -1) direction and two NbSe2 sheets oriented in the (1, 0, -1) direction. In each Nb7Ir3Se20 sheet, there are four inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.52–2.73 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are four shorter (2.67 Å) and two longer (2.71 Å) Nb–Se bond lengths. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.49–2.81 Å. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.50–2.76 Å. There are two inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Ir–Se bond distances ranging from 2.52–2.58 Å. In the second Ir+3.33+ site, Ir+3.33+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four equivalent NbSe6 octahedra. There are four shorter (2.57 Å) and two longer (2.61 Å) Ir–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In each NbSe2 sheet, there are five inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.59–2.73 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.73 Å. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.75 Å. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are four shorter (2.65 Å) and two longer (2.66 Å) Nb–Se bond lengths. In the fifth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.56–2.72 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+4.12+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb17Ir3S40 by Materials Project

Nb7Ir3S20(NbS2)10 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Nb7Ir3S20 sheets oriented in the (1, 0, -1) direction and two NbS2 sheets oriented in the (1, 0, -1) direction. In each Nb7Ir3S20 sheet, there are four inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.40–2.61 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.52 Å) and two longer (2.57 Å) Nb–S bond lengths. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.36–2.67 Å. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.40–2.61 Å. There are two inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Ir–S bond distances ranging from 2.40–2.44 Å. In the second Ir+3.33+ site, Ir+3.33+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four equivalent NbS6 octahedra. There are four shorter (2.43 Å) and two longer (2.46 Å) Ir–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In each NbS2 sheet, there are five inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are two shorter (2.49 Å) and four longer (2.50 Å) Nb–S bond lengths. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are one shorter (2.48 Å) and five longer (2.50 Å) Nb–S bond lengths. In the fifth Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Nb8O24 by Materials Project

Li7Nb8O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.39 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.36 Å. In the third Li site, Li is bonded in a distorted trigonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.62 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.36 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.37 Å. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.39 Å. In the seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.34 Å. There are eight inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the sixth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. In the eighth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of Nb–O bond distances ranging from 1.89–2.15 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Li and two Nb atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms. In the fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the sixteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventeenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighteenth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the nineteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li and two Nb atoms. In the twenty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-third O site, O is bonded in a trigonal pyramidal geometry to two Li and two Nb atoms. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Nb8O24 by Materials Project

Li7Nb8O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are one shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the third Li site, Li is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. In the fourth Li site, Li is bonded in a trigonal planar geometry to three O atoms. All Li–O bond lengths are 2.00 Å. In the fifth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the sixth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the seventh Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. There are eight inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Nb–O bond distances ranging from 1.94–2.06 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Nb–O bond distances ranging from 1.96–2.08 Å. In the sixth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 Å. In the eighth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Tl(Te3As)4 by Materials Project

Nb12Tl(AsTe3)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.92+ sites. In the first Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the second Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.97 Å. In the third Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the fourth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the fifth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.97 Å. In the sixth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the seventh Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the eighth Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the ninth Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.71 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the second As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the third As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. There are nine inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Nb by Materials Project

Mg7Nb crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with twenty-four MgMg10Nb2 cuboctahedra, faces with six equivalent NbMg12 cuboctahedra, and faces with twelve MgMg10Nb2 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the tenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the eleventh Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twelfth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the thirteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fourteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fifteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the sixteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the seventeenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the eighteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the nineteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twentieth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-first Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-second Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-fourth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-fifth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with twelve equivalent NbMg12 cuboctahedra, edges with twenty-four MgMg10Nb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb14S5 by Materials Project

Nb14S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are fourteen inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.69 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.52 Å) and two longer (2.56 Å) Nb–S bond lengths. In the third Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.50 Å. In the fourth Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.51 Å. In the fifth Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.48 Å. In the sixth Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.50–2.77 Å. In the seventh Nb site, Nb is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.64 Å) and one longer (2.74 Å) Nb–S bond lengths. In the eighth Nb site, Nb is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Nb–S bond lengths. In the ninth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.75 Å. In the tenth Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.58 Å) and two longer (2.60 Å) Nb–S bond lengths. In the eleventh Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.70 Å. In the twelfth Nb site, Nb is bonded in a distorted L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.58 Å. In the thirteenth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. All Nb–S bond lengths are 2.55 Å. In the fourteenth Nb site, Nb is bonded to five S atoms to form distorted edge-sharing NbS5 trigonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.59 Å. There are five inequivalent S sites. In the first S site, S is bonded to seven Nb atoms to form a mixture of distorted corner, edge, and face-sharing SNb7 pentagonal bipyramids. In the second S site, S is bonded to seven Nb atoms to form a mixture of distorted corner, edge, and face-sharing SNb7 pentagonal bipyramids. In the third S site, S is bonded in a 8-coordinate geometry to eight Nb atoms. In the fourth S site, S is bonded in a 8-coordinate geometry to eight Nb atoms. In the fifth S site, S is bonded in a 8-coordinate geometry to eight Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10N11O by Materials Project

Nb10N11O crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–N bond distances ranging from 2.17–2.22 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form distorted NbN5O pentagonal pyramids that share corners with four NbN5O octahedra, edges with four NbN6 octahedra, and edges with six NbN5O pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Nb–N bond distances ranging from 2.18–2.21 Å. The Nb–O bond length is 2.24 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three NbN5O octahedra, and edges with six NbN6 pentagonal pyramids. There are a spread of Nb–N bond distances ranging from 2.14–2.22 Å. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form NbN5O octahedra that share corners with six NbN6 pentagonal pyramids, edges with three NbN5O octahedra, and edges with six NbN6 pentagonal pyramids. There are a spread of Nb–N bond distances ranging from 2.05–2.19 Å. The Nb–O bond length is 2.30 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form distorted NbN6 pentagonal pyramids that share corners with four NbN5O octahedra, edges with four NbN6 octahedra, and edges with six NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–N bond distances ranging from 2.19–2.23 Å. In the sixth Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form distorted NbN5O pentagonal pyramids that share corners with four NbN6 octahedra, edges with four NbN6 octahedra, and edges with six NbN5O pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are four shorter (2.19 Å) and one longer (2.23 Å) Nb–N bond lengths. The Nb–O bond length is 2.25 Å. In the seventh Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form distorted NbN5O pentagonal pyramids that share corners with four NbN5O octahedra, edges with four NbN6 octahedra, and edges with six NbN5O pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Nb–N bond distances ranging from 2.18–2.22 Å. The Nb–O bond length is 2.26 Å. In the eighth Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing NbN5O octahedra. There are a spread of Nb–N bond distances ranging from 2.06–2.20 Å. The Nb–O bond length is 2.29 Å. In the ninth Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. There are a spread of Nb–N bond distances ranging from 2.15–2.20 Å. In the tenth Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Nb–N bond distances ranging from 2.19–2.22 Å. There are eleven inequivalent N3- sites. In the first N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with twelve NNb5 square pyramids, an edgeedge with one ONb5 square pyramid, edges with four NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the second N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with two equivalent ONb5 square pyramids, corners with ten NNb5 square pyramids, an edgeedge with one ONb5 square pyramid, edges with four NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the third N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share a cornercorner with one ONb5 square pyramid, corners with eleven NNb5 square pyramids, edges with two equivalent ONb5 square pyramids, edges with three NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the fourth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with three equivalent ONb5 square pyramids, corners with nine NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the fifth N3- site, N3- is bonded to five Nb+3.50+ atoms to form a mixture of face, edge, and corner-sharing NNb5 square pyramids. In the sixth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with two equivalent ONb5 square pyramids, corners with ten NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the seventh N3- site, N3- is bonded to five Nb+3.50+ atoms to form a mixture of face, edge, and corner-sharing NNb5 square pyramids. In the eighth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share a cornercorner with one ONb5 square pyramid, corners with eleven NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the ninth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share a cornercorner with one ONb5 square pyramid, corners with eleven NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the tenth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with two equivalent ONb5 square pyramids, corners with ten NNb5 square pyramids, an edgeedge with one ONb5 square pyramid, edges with four NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the eleventh N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with twelve NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one ONb5 square pyramid. O2- is bonded to five Nb+3.50+ atoms to form ONb5 square pyramids that share corners with twelve NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbVCo by Materials Project

NbVCo is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to four Nb, five V, and seven Co atoms. There are a spread of Nb–Nb bond distances ranging from 2.93–3.01 Å. There are three shorter (2.89 Å) and two longer (2.93 Å) Nb–V bond lengths. There are a spread of Nb–Co bond distances ranging from 2.78–2.90 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven V, and five Co atoms. There are two shorter (3.01 Å) and one longer (3.18 Å) Nb–Nb bond lengths. There are a spread of Nb–V bond distances ranging from 2.86–2.94 Å. There are two shorter (2.81 Å) and three longer (2.86 Å) Nb–Co bond lengths. In the third Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven V, and five Co atoms. There are one shorter (2.93 Å) and two longer (3.01 Å) Nb–Nb bond lengths. There are a spread of Nb–V bond distances ranging from 2.86–2.94 Å. There are two shorter (2.81 Å) and three longer (2.86 Å) Nb–Co bond lengths. In the fourth Nb site, Nb is bonded in a 7-coordinate geometry to four Nb, five V, and seven Co atoms. There are one shorter (2.93 Å) and one longer (2.98 Å) Nb–Nb bond lengths. There are three shorter (2.89 Å) and two longer (2.93 Å) Nb–V bond lengths. There are a spread of Nb–Co bond distances ranging from 2.78–2.90 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven V, and five Co atoms. The Nb–Nb bond length is 3.18 Å. There are a spread of Nb–V bond distances ranging from 2.86–2.94 Å. There are two shorter (2.81 Å) and three longer (2.86 Å) Nb–Co bond lengths. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven V, and five Co atoms. There are one shorter (2.93 Å) and two longer (3.01 Å) Nb–Nb bond lengths. There are a spread of Nb–V bond distances ranging from 2.86–2.94 Å. There are two shorter (2.81 Å) and three longer (2.86 Å) Nb–Co bond lengths. There are three inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to six Nb and six Co atoms. There are a spread of V–Co bond distances ranging from 2.38–2.46 Å. In the second V site, V is bonded to six Nb, four V, and two equivalent Co atoms to form distorted VNb6V4Co2 cuboctahedra that share corners with four equivalent VNb6V4Co2 cuboctahedra, corners with ten CoNb6V4Co2 cuboctahedra, edges with two equivalent VNb6V4Co2 cuboctahedra, edges with four equivalent CoNb6V2Co4 cuboctahedra, faces with eight VNb6V4Co2 cuboctahedra, and faces with eight CoNb6V4Co2 cuboctahedra. There are a spread of V–V bond distances ranging from 2.37–2.48 Å. Both V–Co bond lengths are 2.54 Å. In the third V site, V is bonded to six Nb, four equivalent V, and two equivalent Co atoms to form distorted VNb6V4Co2 cuboctahedra that share corners with four equivalent VNb6V4Co2 cuboctahedra, corners with twelve CoNb6V4Co2 cuboctahedra, edges with two equivalent VNb6V4Co2 cuboctahedra, faces with eight equivalent VNb6V4Co2 cuboctahedra, and faces with ten CoNb6V4Co2 cuboctahedra. Both V–Co bond lengths are 2.53 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Nb, four V, and two equivalent Co atoms to form distorted CoNb6V4Co2 cuboctahedra that share corners with four equivalent CoNb6V2Co4 cuboctahedra, corners with six VNb6V4Co2 cuboctahedra, edges with six equivalent CoNb6V4Co2 cuboctahedra, faces with eight CoNb6V4Co2 cuboctahedra, and faces with nine VNb6V4Co2 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded to six Nb, two equivalent V, and four Co atoms to form distorted CoNb6V2Co4 cuboctahedra that share corners with eight CoNb6V4Co2 cuboctahedra, corners with ten VNb6V4Co2 cuboctahedra, edges with two equivalent CoNb6V2Co4 cuboctahedra, edges with four equivalent VNb6V4Co2 cuboctahedra, faces with four VNb6V4Co2 cuboctahedra, and faces with ten CoNb6V4Co2 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.50 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba13Nb14O42 by Materials Project

Ba13Nb14O42 is (Cubic) Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.97 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.94 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.97 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are two shorter (2.89 Å) and ten longer (2.93 Å) Ba–O bond lengths. There are eight inequivalent Nb+4.14+ sites. In the first Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the second Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.07 Å) and one longer (2.08 Å) Nb–O bond lengths. In the third Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the fourth Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Nb–O bond lengths are 2.07 Å. In the fifth Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the sixth Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the seventh Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Nb–O bond lengths are 2.07 Å. In the eighth Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Nb–O bond lengths are 2.07 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+4.14+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbGaCu by Materials Project

NbCuGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cu, and five Ga atoms. There are a spread of Nb–Nb bond distances ranging from 2.88–3.11 Å. There are four shorter (2.91 Å) and three longer (2.97 Å) Nb–Cu bond lengths. There are three shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cu, and seven Ga atoms. There are one shorter (2.94 Å) and one longer (3.09 Å) Nb–Nb bond lengths. There are a spread of Nb–Cu bond distances ranging from 2.87–2.99 Å. There are a spread of Nb–Ga bond distances ranging from 2.88–2.93 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cu, and seven Ga atoms. There are one shorter (3.09 Å) and two longer (3.11 Å) Nb–Nb bond lengths. There are a spread of Nb–Cu bond distances ranging from 2.87–2.99 Å. There are a spread of Nb–Ga bond distances ranging from 2.88–2.93 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cu, and five Ga atoms. There are four shorter (2.91 Å) and three longer (2.97 Å) Nb–Cu bond lengths. There are three shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cu, and seven Ga atoms. There are one shorter (2.94 Å) and two longer (3.11 Å) Nb–Nb bond lengths. There are a spread of Nb–Cu bond distances ranging from 2.87–2.99 Å. There are a spread of Nb–Ga bond distances ranging from 2.88–2.93 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cu, and five Ga atoms. There are one shorter (2.88 Å) and two longer (3.11 Å) Nb–Nb bond lengths. There are four shorter (2.91 Å) and three longer (2.97 Å) Nb–Cu bond lengths. There are three shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Nb, two equivalent Cu, and four Ga atoms to form CuNb6Ga4Cu2 cuboctahedra that share corners with four equivalent CuNb6Ga2Cu4 cuboctahedra, corners with eight GaNb6Cu6 cuboctahedra, edges with six equivalent CuNb6Ga4Cu2 cuboctahedra, faces with eight CuNb6Ga4Cu2 cuboctahedra, and faces with twelve GaNb6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.47 Å. There are one shorter (2.48 Å) and three longer (2.49 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded to six Nb, four Cu, and two equivalent Ga atoms to form CuNb6Ga2Cu4 cuboctahedra that share corners with eight CuNb6Ga4Cu2 cuboctahedra, corners with ten GaNb6Ga4Cu2 cuboctahedra, edges with two equivalent CuNb6Ga2Cu4 cuboctahedra, edges with four equivalent GaNb6Ga4Cu2 cuboctahedra, faces with eight GaNb6Cu6 cuboctahedra, and faces with ten CuNb6Ga4Cu2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.58 Å) Cu–Cu bond lengths. There are one shorter (2.46 Å) and one longer (2.59 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Nb and six Cu atoms to form GaNb6Cu6 cuboctahedra that share corners with four equivalent CuNb6Ga4Cu2 cuboctahedra, corners with fourteen GaNb6Cu6 cuboctahedra, edges with six GaNb6Cu6 cuboctahedra, faces with four equivalent GaNb6Ga4Cu2 cuboctahedra, and faces with fourteen CuNb6Ga4Cu2 cuboctahedra. In the second Ga site, Ga is bonded to six Nb, two equivalent Cu, and four Ga atoms to form GaNb6Ga4Cu2 cuboctahedra that share corners with eight GaNb6Cu6 cuboctahedra, corners with ten CuNb6Ga4Cu2 cuboctahedra, edges with two equivalent GaNb6Ga4Cu2 cuboctahedra, edges with four equivalent CuNb6Ga2Cu4 cuboctahedra, faces with eight CuNb6Ga4Cu2 cuboctahedra, and faces with ten GaNb6Cu6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.46–2.59 Å. In the third Ga site, Ga is bonded to six Nb, two equivalent Cu, and four equivalent Ga atoms to form GaNb6Ga4Cu2 cuboctahedra that share corners with six GaNb6Cu6 cuboctahedra, corners with twelve CuNb6Ga4Cu2 cuboctahedra, edges with six GaNb6Cu6 cuboctahedra, faces with eight equivalent GaNb6Ga4Cu2 cuboctahedra, and faces with ten CuNb6Ga4Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCrGe by Materials Project

NbCrGe is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven Cr, and five Ge atoms. There are a spread of Nb–Nb bond distances ranging from 2.81–3.15 Å. There are a spread of Nb–Cr bond distances ranging from 2.94–3.02 Å. There are a spread of Nb–Ge bond distances ranging from 2.88–2.91 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ge atoms. The Nb–Nb bond length is 3.02 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ge bond distances ranging from 2.79–3.02 Å. In the third Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ge atoms. There are two shorter (3.11 Å) and one longer (3.15 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ge bond distances ranging from 2.79–3.02 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven Cr, and five Ge atoms. There are a spread of Nb–Cr bond distances ranging from 2.94–3.02 Å. There are a spread of Nb–Ge bond distances ranging from 2.88–2.91 Å. In the fifth Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ge atoms. The Nb–Nb bond length is 3.02 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ge bond distances ranging from 2.79–3.02 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven Cr, and five Ge atoms. The Nb–Nb bond length is 2.81 Å. There are a spread of Nb–Cr bond distances ranging from 2.94–3.02 Å. There are a spread of Nb–Ge bond distances ranging from 2.88–2.91 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Nb, two equivalent Cr, and four Ge atoms. Both Cr–Cr bond lengths are 2.37 Å. There are a spread of Cr–Ge bond distances ranging from 2.49–2.53 Å. In the second Cr site, Cr is bonded to six Nb, four Cr, and two equivalent Ge atoms to form distorted CrNb6Cr4Ge2 cuboctahedra that share corners with four equivalent CrNb6Cr4Ge2 cuboctahedra, corners with ten GeNb6Cr2Ge4 cuboctahedra, edges with two equivalent CrNb6Cr4Ge2 cuboctahedra, edges with four equivalent GeNb6Cr2Ge4 cuboctahedra, faces with four equivalent CrNb6Cr4Ge2 cuboctahedra, and faces with eight GeNb6Cr6 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.56 Å) Cr–Cr bond lengths. There are one shorter (2.54 Å) and one longer (2.65 Å) Cr–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to six Nb and six Cr atoms to form GeNb6Cr6 cuboctahedra that share corners with fourteen GeNb6Cr6 cuboctahedra, edges with six GeNb6Cr6 cuboctahedra, faces with four equivalent GeNb6Cr2Ge4 cuboctahedra, and faces with eight equivalent CrNb6Cr4Ge2 cuboctahedra. In the second Ge site, Ge is bonded to six Nb, two equivalent Cr, and four Ge atoms to form distorted GeNb6Cr2Ge4 cuboctahedra that share corners with six equivalent CrNb6Cr4Ge2 cuboctahedra, corners with eight GeNb6Cr6 cuboctahedra, edges with two equivalent GeNb6Cr2Ge4 cuboctahedra, edges with four equivalent CrNb6Cr4Ge2 cuboctahedra, faces with two equivalent CrNb6Cr4Ge2 cuboctahedra, and faces with ten GeNb6Cr6 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.47–2.64 Å. In the third Ge site, Ge is bonded to six Nb, two equivalent Cr, and four equivalent Ge atoms to form distorted GeNb6Cr2Ge4 cuboctahedra that share corners with six GeNb6Cr6 cuboctahedra, corners with eight equivalent CrNb6Cr4Ge2 cuboctahedra, edges with six GeNb6Cr6 cuboctahedra, faces with four equivalent CrNb6Cr4Ge2 cuboctahedra, and faces with eight equivalent GeNb6Cr2Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗