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Materials Data on NbZn2 by Materials Project

NbZn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc 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 and twelve Zn atoms. There are one shorter (3.06 Å) and three longer (3.12 Å) Nb–Nb bond lengths. There are a spread of Nb–Zn bond distances ranging from 2.95–2.97 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. There are one shorter (3.06 Å) and three longer (3.12 Å) Nb–Nb bond lengths. There are a spread of Nb–Zn bond distances ranging from 2.95–2.97 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. All Nb–Nb bond lengths are 3.12 Å. There are a spread of Nb–Zn bond distances ranging from 2.95–2.97 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. The Nb–Nb bond length is 2.97 Å. There are a spread of Nb–Zn bond distances ranging from 2.94–2.99 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. The Nb–Nb bond length is 2.97 Å. There are a spread of Nb–Zn bond distances ranging from 2.94–2.99 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. There are a spread of Nb–Zn bond distances ranging from 2.94–2.99 Å. In the seventh Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. All Nb–Nb bond lengths are 3.12 Å. There are a spread of Nb–Zn bond distances ranging from 2.94–2.99 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Nb and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.44–2.63 Å. In the second Zn site, Zn is bonded to six Nb and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.54 Å. In the third Zn site, Zn is bonded to six Nb and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on BaNb8O14 by Materials Project

BaNb8O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, edges with six NbO5 square pyramids, faces with three NbO6 octahedra, and faces with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Ba–O bond distances ranging from 2.84–3.26 Å. There are nine inequivalent Nb+3.25+ sites. In the first Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.07–2.18 Å. In the second Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.07–2.19 Å. In the third Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–46°. There are a spread of Nb–O bond distances ranging from 2.08–2.25 Å. In the fourth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Nb–O bond distances ranging from 2.10–2.25 Å. In the fifth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and edges with two equivalent NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.24 Å. In the sixth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Nb–O bond distances ranging from 2.08–2.22 Å. In the seventh Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four NbO5 square pyramids, edges with four NbO5 square pyramids, and a faceface with one BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.15 Å. In the eighth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. In the ninth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.99–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Nb+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two Nb+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on NbCo2 by Materials Project

NbCo2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc 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 and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.93 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Nb bond lengths are 2.93 Å. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.93 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Nb bond lengths are 2.93 Å. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. The Nb–Nb bond length is 2.93 Å. All Nb–Co bond lengths are 2.80 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. The Nb–Nb bond length is 2.93 Å. All Nb–Co bond lengths are 2.80 Å. In the seventh Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Co bond lengths are 2.80 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the second Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the third Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.40 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗

Materials Data on Nb3Os2 by Materials Project

Nb3Os2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to eight Nb and seven Os atoms. There are a spread of Nb–Nb bond distances ranging from 2.75–3.28 Å. There are a spread of Nb–Os bond distances ranging from 2.94–3.27 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to three Nb and eight Os atoms. There are two shorter (2.76 Å) and one longer (2.88 Å) Nb–Nb bond lengths. There are a spread of Nb–Os bond distances ranging from 2.85–3.20 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to two Nb and five Os atoms. The Nb–Nb bond length is 2.65 Å. There are a spread of Nb–Os bond distances ranging from 2.80–3.12 Å. In the fourth Nb site, Nb is bonded in a 4-coordinate geometry to two Nb and five Os atoms. The Nb–Nb bond length is 2.65 Å. There are a spread of Nb–Os bond distances ranging from 2.80–3.13 Å. In the fifth Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and five Os atoms. Both Nb–Nb bond lengths are 2.55 Å. There are a spread of Nb–Os bond distances ranging from 2.85–2.92 Å. In the sixth Nb site, Nb is bonded in a 2-coordinate geometry to one Nb and seven Os atoms. There are a spread of Nb–Os bond distances ranging from 2.54–2.89 Å. In the seventh Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and five Os atoms. There are a spread of Nb–Os bond distances ranging from 2.85–2.91 Å. There are five inequivalent Os sites. In the first Os site, Os is bonded to six Nb and six Os atoms to form distorted OsNb6Os6 cuboctahedra that share corners with sixteen OsNb9Os3 cuboctahedra, edges with two equivalent OsNb6Os6 cuboctahedra, and faces with four equivalent OsNb9Os3 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.79 Å) Os–Os bond lengths. In the second Os site, Os is bonded to eight Nb and four equivalent Os atoms to form OsNb8Os4 cuboctahedra that share corners with sixteen OsNb9Os3 cuboctahedra, edges with two equivalent OsNb8Os4 cuboctahedra, and faces with four equivalent OsNb9Os3 cuboctahedra. All Os–Os bond lengths are 2.66 Å. In the third Os site, Os is bonded to nine Nb and three Os atoms to form distorted OsNb9Os3 cuboctahedra that share corners with eleven OsNb8Os4 cuboctahedra, edges with three equivalent OsNb9Os3 cuboctahedra, and faces with seven OsNb6Os6 cuboctahedra. There are one shorter (2.68 Å) and one longer (2.86 Å) Os–Os bond lengths. In the fourth Os site, Os is bonded to nine Nb and three Os atoms to form distorted OsNb9Os3 cuboctahedra that share corners with eleven OsNb6Os6 cuboctahedra, edges with three equivalent OsNb9Os3 cuboctahedra, and faces with seven OsNb8Os4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.84 Å) Os–Os bond lengths. In the fifth Os site, Os is bonded in a distorted linear geometry to nine Nb and five Os atoms.

36 MATERIALS SCIENCE↗

Materials Data on Sr6Nb7O21 by Materials Project

Sr6Nb7O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.94 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.92 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.92 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.93 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.91 Å. There are seven inequivalent Nb+4.29+ sites. In the first Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the second Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the third Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the fourth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the fifth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the sixth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the seventh Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are one shorter (2.03 Å) and five longer (2.04 Å) Nb–O bond lengths. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Nb12TlTe15As by Materials Project

Nb12TlAsTe15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.78–2.98 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.03 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.79–2.98 Å. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.04 Å. In the fifth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.79–2.97 Å. In the sixth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.03 Å. In the seventh Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe6 octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.99 Å. In the eighth Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.99 Å. In the ninth Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.33–3.76 Å. As3- is bonded to six Nb+2.67+ atoms to form distorted AsNb6 pentagonal pyramids that share faces with two equivalent TeNb6 pentagonal pyramids. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the tenth Te2- site, Te2- is bonded to six Nb+2.67+ atoms to form distorted TeNb6 pentagonal pyramids that share faces with two equivalent AsNb6 pentagonal pyramids. In the eleventh Te2- site, Te2- is bonded to six Nb+2.67+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

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 4-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.59–2.98 Å. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.51 Å) and two longer (2.78 Å) Nb–P bond lengths. In the third Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.60 Å) and two longer (2.67 Å) Nb–P bond lengths. In the fourth 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 2.61–2.88 Å. In the fifth Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.48–2.62 Å. In the sixth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Nb–P bond lengths. In the seventh Nb site, Nb is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.51 Å) and one longer (2.70 Å) Nb–P bond lengths. In the eighth Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing NbP5 trigonal bipyramids. There are one shorter (2.47 Å) and four longer (2.55 Å) Nb–P bond lengths. In the ninth Nb site, Nb is bonded in a distorted linear geometry to two equivalent P atoms. Both Nb–P bond lengths are 2.66 Å. In the tenth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent P atoms. All Nb–P bond lengths are 2.66 Å. In the eleventh Nb site, Nb is bonded in a distorted T-shaped geometry to three P atoms. There are two shorter (2.65 Å) and one longer (2.76 Å) Nb–P bond lengths. In the twelfth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.50 Å) and two longer (2.63 Å) Nb–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth P site, P is bonded to seven Nb atoms to form a mixture of distorted edge and corner-sharing PNb7 pentagonal bipyramids. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Nb atoms.

36 MATERIALS SCIENCE↗

Materials Data on NbNi by Materials Project

NiNb is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Ni atoms. There are a spread of Nb–Nb bond distances ranging from 2.61–3.11 Å. All Nb–Ni bond lengths are 2.69 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Ni atoms. There are a spread of Nb–Nb bond distances ranging from 2.83–3.13 Å. All Nb–Ni bond lengths are 2.67 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Ni atoms. All Nb–Nb bond lengths are 2.83 Å. All Nb–Ni bond lengths are 2.77 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Ni atoms. All Nb–Ni bond lengths are 2.78 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.73–2.96 Å. In the sixth Nb site, Nb is bonded in a 9-coordinate geometry to seven Nb and nine equivalent Ni atoms. There are three shorter (2.85 Å) and three longer (2.92 Å) Nb–Nb bond lengths. There are three shorter (2.85 Å) and six longer (3.02 Å) Nb–Ni bond lengths. In the seventh Nb site, Nb is bonded to six equivalent Nb and six equivalent Ni atoms to form distorted NbNb6Ni6 cuboctahedra that share corners with twelve equivalent NiNb8Ni4 cuboctahedra, edges with six equivalent NbNb6Ni6 cuboctahedra, and faces with eighteen equivalent NiNb8Ni4 cuboctahedra. All Nb–Ni bond lengths are 2.56 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Nb and four equivalent Ni atoms to form distorted NiNb8Ni4 cuboctahedra that share corners with two equivalent NbNb6Ni6 cuboctahedra, corners with thirteen NiNb8Ni4 cuboctahedra, edges with five NiNb7Ni5 cuboctahedra, faces with three equivalent NbNb6Ni6 cuboctahedra, and faces with ten equivalent NiNb8Ni4 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to seven Nb and five Ni atoms to form NiNb7Ni5 cuboctahedra that share corners with fifteen NiNb8Ni4 cuboctahedra, edges with five NiNb7Ni5 cuboctahedra, and faces with thirteen NiNb7Ni5 cuboctahedra. There are one shorter (2.44 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Nb and six equivalent Ni atoms to form NiNb6Ni6 cuboctahedra that share corners with twelve equivalent NiNb7Ni5 cuboctahedra, edges with six equivalent NiNb6Ni6 cuboctahedra, and faces with eighteen equivalent NiNb7Ni5 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on NbFe by Materials Project

FeNb is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 10-coordinate geometry to seven Nb and nine equivalent Fe atoms. There are a spread of Nb–Nb bond distances ranging from 2.80–2.96 Å. There are three shorter (2.90 Å) and six longer (3.00 Å) Nb–Fe bond lengths. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Fe atoms. There are one shorter (2.72 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are a spread of Nb–Fe bond distances ranging from 2.76–2.93 Å. In the third Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Fe atoms. There are one shorter (2.64 Å) and six longer (3.14 Å) Nb–Nb bond lengths. All Nb–Fe bond lengths are 2.69 Å. In the fourth Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Fe atoms. All Nb–Nb bond lengths are 3.13 Å. All Nb–Fe bond lengths are 2.71 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Fe atoms. All Nb–Nb bond lengths are 2.84 Å. All Nb–Fe bond lengths are 2.82 Å. In the sixth Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Fe atoms. There are three shorter (2.78 Å) and three longer (2.83 Å) Nb–Fe bond lengths. In the seventh Nb site, Nb is bonded to six equivalent Nb and six equivalent Fe atoms to form distorted NbNb6Fe6 cuboctahedra that share corners with twelve equivalent FeNb8Fe4 cuboctahedra, edges with six equivalent NbNb6Fe6 cuboctahedra, and faces with eighteen equivalent FeNb8Fe4 cuboctahedra. All Nb–Fe bond lengths are 2.57 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to seven Nb and five Fe atoms to form FeNb7Fe5 cuboctahedra that share corners with fifteen FeNb7Fe5 cuboctahedra, edges with five FeNb8Fe4 cuboctahedra, and faces with thirteen FeNb7Fe5 cuboctahedra. There are one shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to eight Nb and four equivalent Fe atoms to form distorted FeNb8Fe4 cuboctahedra that share corners with two equivalent NbNb6Fe6 cuboctahedra, corners with thirteen FeNb7Fe5 cuboctahedra, edges with five FeNb8Fe4 cuboctahedra, faces with three equivalent NbNb6Fe6 cuboctahedra, and faces with ten equivalent FeNb8Fe4 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.52 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeNb7Fe5 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with eighteen equivalent FeNb7Fe5 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Li15Nb16O48 by Materials Project

Li15Nb16O48 is Ilmenite-like structured and crystallizes in the trigonal R3 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 2.09–2.29 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.09 Å) and three longer (2.27 Å) Li–O bond lengths. 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 2.08–2.29 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 2.06–2.29 Å. In the fifth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.10 Å) and three longer (2.28 Å) Li–O bond lengths. 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 2.10–2.30 Å. In the seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.10 Å) and three longer (2.30 Å) Li–O bond lengths. There are eight inequivalent Nb sites. In the first 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 three shorter (1.90 Å) and three longer (2.17 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.91 Å) and three longer (2.14 Å) Nb–O bond lengths. 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 an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. 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 an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.18 Å. In the sixth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.91 Å) and three longer (2.16 Å) Nb–O bond lengths. In the seventh Nb site, Nb is bonded to six O atoms to form distorted 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 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the eighth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. There are sixteen 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 distorted see-saw-like geometry to two 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 distorted see-saw-like geometry to two Li and two Nb atoms. In the fifth O site, O is bonded in a distorted see-saw-like geometry to two 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 see-saw-like geometry to two Li and two Nb atoms. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the ninth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two 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.

36 MATERIALS SCIENCE↗

Materials Data on NbCrGa by Materials Project

NbCrGa is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are a spread of Nb–Nb bond distances ranging from 2.95–3.13 Å. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ga atoms. The Nb–Nb bond length is 3.20 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ga bond distances ranging from 2.79–3.04 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are two shorter (3.05 Å) and one longer (3.13 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 Å. In the fourth Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ga atoms. There are two shorter (3.05 Å) and one longer (3.20 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–Ga bond distances ranging from 2.79–3.04 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are one shorter (2.95 Å) and one longer (3.13 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 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 Ga atoms. Both Cr–Cr bond lengths are 2.34 Å. There are a spread of Cr–Ga bond distances ranging from 2.53–2.61 Å. In the second Cr site, Cr is bonded to six Nb, four Cr, and two equivalent Ga atoms to form distorted CrNb6Cr4Ga2 cuboctahedra that share corners with four equivalent CrNb6Cr4Ga2 cuboctahedra, corners with ten GaNb6Cr2Ga4 cuboctahedra, edges with two equivalent CrNb6Cr4Ga2 cuboctahedra, edges with four equivalent GaNb6Cr2Ga4 cuboctahedra, faces with four equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with eight GaNb6Cr6 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.52 Å) and one longer (2.61 Å) Cr–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Nb and six Cr atoms to form GaNb6Cr6 cuboctahedra that share corners with fourteen GaNb6Cr6 cuboctahedra, edges with six GaNb6Cr6 cuboctahedra, faces with four equivalent GaNb6Cr2Ga4 cuboctahedra, and faces with eight equivalent CrNb6Cr4Ga2 cuboctahedra. In the second Ga site, Ga is bonded to six Nb, two equivalent Cr, and four Ga atoms to form GaNb6Cr2Ga4 cuboctahedra that share corners with six equivalent CrNb6Cr4Ga2 cuboctahedra, corners with eight GaNb6Cr6 cuboctahedra, edges with two equivalent GaNb6Cr2Ga4 cuboctahedra, edges with four equivalent CrNb6Cr4Ga2 cuboctahedra, faces with two equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with ten GaNb6Cr6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.48–2.60 Å. In the third Ga site, Ga is bonded to six Nb, two equivalent Cr, and four equivalent Ga atoms to form GaNb6Cr2Ga4 cuboctahedra that share corners with six GaNb6Cr6 cuboctahedra, corners with eight equivalent CrNb6Cr4Ga2 cuboctahedra, edges with six GaNb6Cr6 cuboctahedra, faces with four equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with eight equivalent GaNb6Cr2Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on BaNb8O14 by Materials Project

BaNb8O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.30 Å. There are eight inequivalent Nb+3.25+ sites. In the first Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and edges with two NbO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.99–2.15 Å. In the second Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with three NbO6 octahedra, corners with six NbO5 square pyramids, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–44°. There are a spread of Nb–O bond distances ranging from 2.07–2.27 Å. In the third Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with three NbO6 octahedra and corners with six NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–48°. There are a spread of Nb–O bond distances ranging from 2.04–2.24 Å. In the fourth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–O bond distances ranging from 1.97–2.28 Å. In the fifth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 2.07–2.28 Å. In the sixth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–O bond distances ranging from 2.06–2.20 Å. In the seventh Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.07–2.18 Å. In the eighth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and edges with four NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Nb+3.25+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Nb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Nb+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Nb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Nb4Ga5 by Materials Project

Nb4Ga5 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.72–2.80 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to eight Nb and six Ga atoms. There are four shorter (2.97 Å) and four longer (3.04 Å) Nb–Nb bond lengths. There are four shorter (2.84 Å) and two longer (2.96 Å) Nb–Ga bond lengths. In the third Nb site, Nb is bonded in a 7-coordinate geometry to one Nb and seven Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.68–2.87 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to one Nb and eight Ga atoms. The Nb–Nb bond length is 2.87 Å. There are a spread of Nb–Ga bond distances ranging from 2.76–3.04 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to one Nb and seven Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.67–3.02 Å. In the sixth Nb site, Nb is bonded in a 8-coordinate geometry to nine Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.74–3.24 Å. In the seventh Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Nb and ten Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.92–3.15 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to five Nb and three Ga atoms. There are one shorter (2.81 Å) and two longer (2.98 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Nb and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.75 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to six Nb and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–3.06 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to eight Nb and four Ga atoms. There are one shorter (2.59 Å) and two longer (2.69 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to six Nb and five Ga atoms. Both Ga–Ga bond lengths are 3.04 Å. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to five Nb and three Ga atoms. Both Ga–Ga bond lengths are 2.93 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to seven Nb and two Ga atoms. The Ga–Ga bond length is 2.75 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to seven Nb and three Ga atoms. The Ga–Ga bond length is 2.67 Å. In the ninth Ga site, Ga is bonded in a 11-coordinate geometry to five Nb and six Ga atoms. The Ga–Ga bond length is 2.56 Å.

36 MATERIALS SCIENCE↗

Materials Data on Nb12TlTe16 by Materials Project

Nb12TlTe16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.58+ sites. In the first Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.02 Å. In the second Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.04 Å. In the third Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.04 Å. In the fourth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.04 Å. In the fifth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.05 Å. In the sixth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.03 Å. In the seventh Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the eighth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the ninth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.39–3.83 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the second Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the third Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the eleventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗

Materials Data on NbNi2 by Materials Project

Ni2Nb is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc 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 and twelve Ni atoms. There are three shorter (2.91 Å) and one longer (3.06 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. There are three shorter (2.91 Å) and one longer (3.06 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. The Nb–Nb bond length is 3.01 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. The Nb–Nb bond length is 3.01 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. In the third Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.43 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗

Materials Data on Nb10Se40I3 by Materials Project

(NbSe4)10I3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are six inequivalent Nb+4.90+ sites. In the first Nb+4.90+ site, Nb+4.90+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.73 Å. In the second Nb+4.90+ site, Nb+4.90+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.15- atoms. There are four shorter (2.64 Å) and four longer (2.73 Å) Nb–Se bond lengths. In the third Nb+4.90+ site, Nb+4.90+ is bonded to eight Se+1.15- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.77 Å. In the fourth Nb+4.90+ site, Nb+4.90+ is bonded to eight Se+1.15- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.65–2.75 Å. In the fifth Nb+4.90+ site, Nb+4.90+ is bonded in a 8-coordinate geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.61–2.79 Å. In the sixth Nb+4.90+ site, Nb+4.90+ is bonded in a 8-coordinate geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.61–2.77 Å. There are twenty inequivalent Se+1.15- sites. In the first Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.35 Å. In the second Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.40 Å. In the third Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.35 Å. In the fourth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.40 Å. In the fifth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.51 Å. In the sixth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.64 Å. In the seventh Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.54 Å. In the eighth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.60 Å. In the ninth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the tenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the eleventh Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the twelfth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the thirteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the fourteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the fifteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the sixteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the seventeenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. The Se–Se bond length is 2.37 Å. In the eighteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. The Se–Se bond length is 2.37 Å. In the nineteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. In the twentieth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Se+1.15- atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to eight Se+1.15- atoms.

36 MATERIALS SCIENCE↗

Materials Data on K5Nb16(O5F2)4 by Materials Project

K5Nb16(O5F2)4 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five F1- atoms. All K–O bond lengths are 2.98 Å. There are one shorter (2.60 Å) and four longer (2.96 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to four equivalent O2- and five F1- atoms. All K–O bond lengths are 3.06 Å. There are one shorter (2.51 Å) and four longer (2.96 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five F1- atoms. All K–O bond lengths are 2.88 Å. There are one shorter (2.69 Å) and four longer (2.96 Å) K–F bond lengths. There are seven inequivalent Nb+2.69+ sites. In the first Nb+2.69+ site, Nb+2.69+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.09 Å. The Nb–F bond length is 2.12 Å. In the second Nb+2.69+ site, Nb+2.69+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.09 Å. The Nb–F bond length is 2.20 Å. In the third Nb+2.69+ site, Nb+2.69+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.09 Å. The Nb–F bond length is 2.10 Å. In the fourth Nb+2.69+ site, Nb+2.69+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.13 Å. In the fifth Nb+2.69+ site, Nb+2.69+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.09 Å. The Nb–F bond length is 2.12 Å. In the sixth Nb+2.69+ site, Nb+2.69+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.09 Å. The Nb–F bond length is 2.00 Å. In the seventh Nb+2.69+ site, Nb+2.69+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.13 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.69+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.69+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+ and three Nb+2.69+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.69+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.69+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.69+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.69+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to three K1+ and one Nb+2.69+ atom. In the second F1- site, F1- is bonded in a linear geometry to one K1+ and one Nb+2.69+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Nb+2.69+ atom. In the fourth F1- site, F1- is bonded to five K1+ and one Nb+2.69+ atom to form distorted corner-sharing FK5Nb octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Nb+2.69+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb4Nb35Al2O70 by Materials Project

Rb4Al2Nb35O70 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to twelve O atoms to form distorted RbO12 cuboctahedra that share corners with six NbO6 octahedra, edges with three equivalent RbO12 cuboctahedra, edges with three equivalent NbO6 octahedra, edges with three equivalent NbO5 square pyramids, and faces with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Rb–O bond distances ranging from 3.11–3.27 Å. In the second Rb site, Rb is bonded to twelve O atoms to form RbO12 cuboctahedra that share corners with three equivalent NbO6 octahedra, corners with six NbO5 square pyramids, edges with three equivalent NbO5 square pyramids, faces with four NbO6 octahedra, and faces with three equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Rb–O bond distances ranging from 2.95–3.06 Å. There are eight 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 RbO12 cuboctahedra, corners with two NbO6 octahedra, corners with three equivalent NbO5 square pyramids, a cornercorner with one AlO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, edges with two equivalent NbO6 octahedra, and a faceface with one RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Nb–O bond distances ranging from 1.87–2.33 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent NbO5 square pyramids, edges with three equivalent NbO5 square pyramids, and a faceface with one RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.02 Å) and three longer (2.04 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share corners with four NbO6 octahedra, corners with four equivalent NbO5 square pyramids, an edgeedge with one RbO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Nb–O bond distances ranging from 2.07–2.28 Å. In the fourth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one RbO12 cuboctahedra, corners with three equivalent NbO6 octahedra, corners with four NbO5 square pyramids, a cornercorner with one AlO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Nb–O bond distances ranging from 2.08–2.24 Å. In the fifth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one RbO12 cuboctahedra, corners with three NbO6 octahedra, corners with four NbO5 square pyramids, a cornercorner with one AlO4 tetrahedra, an edgeedge with one NbO6 octahedra, and a faceface with one RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Nb–O bond distances ranging from 2.05–2.35 Å. In the sixth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one RbO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, edges with two equivalent NbO6 octahedra, an edgeedge with one NbO5 square pyramid, and a faceface with one RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Nb–O bond distances ranging from 1.95–2.21 Å. In the seventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent NbO5 square pyramids, and edges with three equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.97 Å) and three longer (2.13 Å) Nb–O bond lengths. In the eighth Nb site, Nb is bonded to six equivalent O atoms to form NbO6 octahedra that share corners with six equivalent RbO12 cuboctahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Nb–O bond lengths are 2.04 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with six NbO5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb and three Nb atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Rb and three Nb atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Rb and three Nb atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Rb and three Nb atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Rb and three Nb atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Nb atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb and two equivalent Nb atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Nb and one Al atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Nb atoms. In the tenth O site, O is bonded in a T-shaped geometry to three Nb atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to three equivalent Nb and one Al atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to three Nb atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Nb atoms.

36 MATERIALS SCIENCE↗