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Materials Data on Nb6Co7 by Materials Project

Co7Nb6 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six equivalent Co atoms. There are a spread of Nb–Nb bond distances ranging from 2.83–3.14 Å. There are three shorter (2.73 Å) and three longer (2.80 Å) Nb–Co bond lengths. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.75 Å) and three longer (2.88 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.67–2.99 Å. In the third Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Co atoms. The Nb–Nb bond length is 2.68 Å. All Nb–Co bond lengths are 2.66 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Nb and six equivalent Co atoms to form CoNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb7Co5 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with eighteen equivalent CoNb7Co5 cuboctahedra. All Co–Co bond lengths are 2.43 Å. In the second Co site, Co is bonded to seven Nb and five Co atoms to form CoNb7Co5 cuboctahedra that share corners with fifteen CoNb6Co6 cuboctahedra, edges with five equivalent CoNb7Co5 cuboctahedra, and faces with thirteen CoNb6Co6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb2O4 by Materials Project

LiNb2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are four shorter (2.18 Å) and two longer (2.21 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.24 Å. There are four inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with three equivalent LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 5–10°. There are three shorter (2.11 Å) and three longer (2.14 Å) Nb–O bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with three equivalent LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Nb–O bond distances ranging from 2.11–2.14 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with three equivalent LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 6–10°. There are three shorter (2.11 Å) and three longer (2.14 Å) Nb–O bond lengths. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with three equivalent LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Nb–O bond distances ranging from 2.11–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Nb3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Nb3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.50+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.50+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.50+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Nb3 square pyramids. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Nb3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbPd by Materials Project

Pd1Nb1 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six equivalent Nb and six equivalent Pd atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with twelve NbNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, edges with twelve equivalent PdNb6Pd6 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with twelve equivalent PdNb6Pd6 cuboctahedra. All Nb–Nb bond lengths are 2.87 Å. All Nb–Pd bond lengths are 2.88 Å. In the second Nb site, Nb is bonded to six equivalent Nb and six Pd atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with five equivalent PdNb6Pd10 cuboctahedra, corners with twelve NbNb6Pd6 cuboctahedra, edges with ten PdNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with fifteen PdNb6Pd6 cuboctahedra. All Nb–Nb bond lengths are 2.87 Å. All Nb–Pd bond lengths are 2.88 Å. In the third Nb site, Nb is bonded to six equivalent Nb and six Pd atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with five equivalent PdNb6Pd10 cuboctahedra, corners with twelve NbNb6Pd6 cuboctahedra, edges with ten PdNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with fifteen PdNb6Pd6 cuboctahedra. All Nb–Nb bond lengths are 2.87 Å. All Nb–Pd bond lengths are 2.88 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Nb and six equivalent Pd atoms to form distorted PdNb6Pd6 cuboctahedra that share corners with twelve PdNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, edges with twelve PdNb6Pd6 cuboctahedra, faces with six equivalent PdNb6Pd6 cuboctahedra, and faces with twelve NbNb6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.87 Å. In the second Pd site, Pd is bonded to six Nb and ten equivalent Pd atoms to form distorted PdNb6Pd10 cuboctahedra that share corners with ten NbNb6Pd6 cuboctahedra, corners with twelve PdNb6Pd6 cuboctahedra, edges with eight NbNb6Pd6 cuboctahedra, edges with sixteen PdNb6Pd6 cuboctahedra, faces with sixteen equivalent PdNb6Pd10 cuboctahedra, and faces with eighteen NbNb6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.87–5.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3N by Materials Project

Nb3N crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a bent 120 degrees geometry to two N atoms. There are one shorter (2.15 Å) and one longer (2.26 Å) Nb–N bond lengths. In the second Nb site, Nb is bonded in a water-like geometry to two N atoms. There are one shorter (2.17 Å) and one longer (2.23 Å) Nb–N bond lengths. In the third Nb site, Nb is bonded in a bent 120 degrees geometry to two N atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Nb–N bond lengths. In the fourth Nb site, Nb is bonded in a water-like geometry to two N atoms. There are one shorter (2.18 Å) and one longer (2.41 Å) Nb–N bond lengths. In the fifth Nb site, Nb is bonded in a distorted bent 150 degrees geometry to two N atoms. Both Nb–N bond lengths are 2.24 Å. In the sixth Nb site, Nb is bonded in a distorted bent 120 degrees geometry to two N atoms. There are one shorter (2.14 Å) and one longer (2.17 Å) Nb–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. In the second N site, N is bonded to six Nb atoms to form a mixture of distorted edge and corner-sharing NNb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4NO3 by Materials Project

Nb4NO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a distorted trigonal planar geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.04 Å. There are one shorter (2.05 Å) and one longer (2.10 Å) Nb–O bond lengths. In the second Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.22 Å. There are one shorter (2.01 Å) and one longer (2.12 Å) Nb–O bond lengths. In the third Nb+2.25+ site, Nb+2.25+ is bonded in a distorted trigonal pyramidal geometry to one N3- and three O2- atoms. The Nb–N bond length is 2.12 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.10 Å. In the fourth Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.03 Å. There are one shorter (1.98 Å) and one longer (2.03 Å) Nb–O bond lengths. N3- is bonded in a distorted tetrahedral geometry to four Nb+2.25+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Ni7 by Materials Project

Ni7Nb6 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six equivalent Ni atoms. There are a spread of Nb–Nb bond distances ranging from 2.83–3.13 Å. There are three shorter (2.74 Å) and three longer (2.83 Å) Nb–Ni bond lengths. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Ni atoms. There are one shorter (2.81 Å) and three longer (2.89 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.71–2.99 Å. In the third Nb site, Nb is bonded in a 7-coordinate geometry to eight Nb and six equivalent Ni atoms. The Nb–Nb bond length is 2.61 Å. All Nb–Ni bond lengths are 2.68 Å. There are two inequivalent Ni sites. In the first 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. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to seven Nb and five Ni atoms to form NiNb7Ni5 cuboctahedra that share corners with fifteen NiNb6Ni6 cuboctahedra, edges with five equivalent NiNb7Ni5 cuboctahedra, and faces with thirteen NiNb6Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12N11 by Materials Project

Nb12N11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Nb+2.75+ sites. In the first Nb+2.75+ site, Nb+2.75+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with six equivalent NbN5 square pyramids, edges with eight NbN6 octahedra, and edges with four NbN5 square pyramids. There are a spread of Nb–N bond distances ranging from 2.20–2.27 Å. In the second Nb+2.75+ site, Nb+2.75+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with three equivalent NbN6 octahedra, corners with six NbN5 square pyramids, edges with six NbN6 octahedra, and edges with two NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Nb–N bond distances ranging from 2.20–2.31 Å. In the third Nb+2.75+ site, Nb+2.75+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with five NbN6 octahedra, corners with four equivalent NbN5 square pyramids, edges with five NbN6 octahedra, and edges with three NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.23 Å) and one longer (2.29 Å) Nb–N bond lengths. In the fourth Nb+2.75+ site, Nb+2.75+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with four NbN6 octahedra, corners with two equivalent NbN5 square pyramids, edges with four NbN6 octahedra, and edges with eight NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Nb–N bond distances ranging from 2.18–2.24 Å. In the fifth Nb+2.75+ site, Nb+2.75+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with three equivalent NbN6 octahedra, corners with three equivalent NbN5 square pyramids, edges with seven NbN6 octahedra, and edges with five NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–N bond distances ranging from 2.20–2.27 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the third N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCr2 by Materials Project

Cr2Nb is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to four equivalent Nb and ten Cr atoms. All Nb–Nb bond lengths are 3.06 Å. There are a spread of Nb–Cr bond distances ranging from 2.70–3.04 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to six Nb and eight Cr atoms. There are two shorter (3.03 Å) and two longer (3.16 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.65–2.85 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to four equivalent Nb and ten Cr atoms. There are a spread of Nb–Cr bond distances ranging from 2.70–2.95 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to four Nb and eight Cr atoms to form a mixture of distorted face and corner-sharing CrNb4Cr8 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.39–2.76 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to four Nb and eight Cr atoms. There are a spread of Cr–Cr bond distances ranging from 2.54–2.75 Å. In the third Cr site, Cr is bonded to four Nb and eight Cr atoms to form a mixture of face and corner-sharing CrNb4Cr8 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.60–2.68 Å. In the fourth Cr site, Cr is bonded in a 12-coordinate geometry to six Nb and six Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Nb5N5O14 by Materials Project

Sr10Nb5N5O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two equivalent N3- and seven O2- atoms. Both Sr–N bond lengths are 2.82 Å. There are a spread of Sr–O bond distances ranging from 2.46–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.46–2.88 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.73 Å) and one longer (2.82 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.48–2.98 Å. There are three inequivalent Nb+4.60+ sites. In the first Nb+4.60+ site, Nb+4.60+ is bonded to two N3- and three O2- atoms to form corner-sharing NbN2O3 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are one shorter (2.02 Å) and one longer (2.04 Å) Nb–N bond lengths. There are one shorter (1.98 Å) and two longer (2.06 Å) Nb–O bond lengths. In the second Nb+4.60+ site, Nb+4.60+ is bonded to two N3- and four O2- atoms to form NbN2O4 octahedra that share corners with two NbN2O4 octahedra and corners with two equivalent NbN2O3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.04 Å) and one longer (2.09 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 2.02–2.07 Å. In the third Nb+4.60+ site, Nb+4.60+ is bonded to two equivalent N3- and four O2- atoms to form NbN2O4 octahedra that share corners with two equivalent NbN2O4 octahedra and corners with two equivalent NbN2O3 square pyramids. The corner-sharing octahedral tilt angles are 4°. Both Nb–N bond lengths are 2.07 Å. There are two shorter (2.02 Å) and two longer (2.08 Å) Nb–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Sr2+ and two Nb+4.60+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Sr2+ and two Nb+4.60+ atoms. In the third N3- site, N3- is bonded to four equivalent Sr2+ and two equivalent Nb+4.60+ atoms to form distorted NSr4Nb2 octahedra that share faces with two equivalent OSr4Nb2 octahedra. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Nb+4.60+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Nb+4.60+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Nb+4.60+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.60+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Nb+4.60+ atoms to form distorted OSr4Nb2 octahedra that share an edgeedge with one OSr4Nb2 octahedra and a faceface with one NSr4Nb2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10(SiB)3 by Materials Project

Nb10(BSi)3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Nb+2.10+ sites. In the first Nb+2.10+ site, Nb+2.10+ is bonded to two B3- and three Si4- atoms to form NbSi3B2 trigonal bipyramids that share corners with four equivalent NbSi3B3 octahedra, corners with twelve NbSi3B2 trigonal bipyramids, edges with seven NbSi3B2 trigonal bipyramids, faces with two equivalent NbSi3B3 octahedra, and a faceface with one NbSi3B2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are one shorter (2.51 Å) and one longer (2.53 Å) Nb–B bond lengths. There are a spread of Nb–Si bond distances ranging from 2.54–2.69 Å. In the second Nb+2.10+ site, Nb+2.10+ is bonded to three B3- and two equivalent Si4- atoms to form NbSi2B3 trigonal bipyramids that share corners with four equivalent NbSi3B3 octahedra, corners with twelve NbSi3B2 trigonal bipyramids, edges with seven NbSi3B2 trigonal bipyramids, faces with two equivalent NbSi3B3 octahedra, and a faceface with one NbSi2B3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–60°. There are two shorter (2.44 Å) and one longer (2.49 Å) Nb–B bond lengths. Both Nb–Si bond lengths are 2.69 Å. In the third Nb+2.10+ site, Nb+2.10+ is bonded to two equivalent B3- and three Si4- atoms to form NbSi3B2 trigonal bipyramids that share corners with four equivalent NbSi3B3 octahedra, corners with twelve NbSi3B2 trigonal bipyramids, edges with seven NbSi3B2 trigonal bipyramids, faces with two equivalent NbSi3B3 octahedra, and a faceface with one NbSi3B2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–63°. Both Nb–B bond lengths are 2.44 Å. There are one shorter (2.61 Å) and two longer (2.72 Å) Nb–Si bond lengths. In the fourth Nb+2.10+ site, Nb+2.10+ is bonded to three B3- and three Si4- atoms to form distorted NbSi3B3 octahedra that share corners with six equivalent NbSi3B3 octahedra, corners with sixteen NbSi3B2 trigonal bipyramids, and faces with eight NbSi3B2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–56°. There are a spread of Nb–B bond distances ranging from 2.48–2.57 Å. There are one shorter (2.57 Å) and two longer (2.94 Å) Nb–Si bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Nb+2.10+ and one B3- atom. The B–B bond length is 2.06 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight Nb+2.10+ and one Si4- atom. The B–Si bond length is 2.19 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Nb+2.10+ and one B3- atom. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Nb+2.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Nb7N2 by Materials Project

Nb7Mn5N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded to six Mn atoms to form distorted NbMn6 cuboctahedra that share edges with two equivalent NbMn6 cuboctahedra, edges with six MnMn6Nb6 cuboctahedra, and faces with two equivalent MnMn5Nb7 cuboctahedra. There are four shorter (2.52 Å) and two longer (2.55 Å) Nb–Mn bond lengths. In the second Nb site, Nb is bonded in a bent 150 degrees geometry to four Mn and two equivalent N atoms. There are two shorter (2.86 Å) and two longer (3.09 Å) Nb–Mn bond lengths. Both Nb–N bond lengths are 2.17 Å. In the third Nb site, Nb is bonded in a distorted bent 150 degrees geometry to six Mn and two equivalent N atoms. There are a spread of Nb–Mn bond distances ranging from 2.74–2.91 Å. Both Nb–N bond lengths are 2.20 Å. In the fourth Nb site, Nb is bonded in a distorted bent 150 degrees geometry to five Mn and two N atoms. There are a spread of Nb–Mn bond distances ranging from 2.78–2.99 Å. Both Nb–N bond lengths are 2.19 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to eight Nb and four Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.40–2.74 Å. In the second Mn site, Mn is bonded to seven Nb and five Mn atoms to form distorted MnMn5Nb7 cuboctahedra that share corners with four equivalent MnMn5Nb7 cuboctahedra, corners with three equivalent NNb6 octahedra, an edgeedge with one NbMn6 cuboctahedra, a faceface with one NbMn6 cuboctahedra, faces with five MnMn5Nb7 cuboctahedra, and faces with three NNb6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are two shorter (2.43 Å) and one longer (2.44 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to six Nb and six Mn atoms to form MnMn6Nb6 cuboctahedra that share edges with four equivalent NbMn6 cuboctahedra, edges with six NNb6 octahedra, and faces with six MnMn5Nb7 cuboctahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Nb atoms to form NNb6 octahedra that share corners with six NNb6 octahedra, edges with two equivalent MnMn6Nb6 cuboctahedra, and faces with four equivalent MnMn5Nb7 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. In the second N site, N is bonded to six Nb atoms to form NNb6 octahedra that share corners with six equivalent MnMn5Nb7 cuboctahedra, corners with six NNb6 octahedra, edges with four equivalent MnMn6Nb6 cuboctahedra, and faces with two equivalent MnMn5Nb7 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–44°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Tl3SBr17 by Materials Project

Nb6Tl3SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.52–2.60 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded in a distorted square co-planar geometry to four Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.51–2.76 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. The Nb–S bond length is 2.29 Å. There are a spread of Nb–Br bond distances ranging from 2.52–2.90 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.14–3.98 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.21–4.10 Å. S2- is bonded in a bent 150 degrees geometry to two equivalent Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb+2.67+ and two Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb+2.67+ and three Tl1+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two Nb+2.67+ and one Tl1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nb+2.67+ and one Tl1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nb+2.67+ and one Tl1+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Nb+2.67+ and one Tl1+ atom. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Nb+2.67+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.67+ and two Tl1+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Nb+2.67+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb9P2O25 by Materials Project

Nb9P2O25 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Nb+4.44+ sites. In the first Nb+4.44+ site, Nb+4.44+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (1.94 Å) and four longer (2.06 Å) Nb–O bond lengths. In the second Nb+4.44+ site, Nb+4.44+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–30°. There are a spread of Nb–O bond distances ranging from 1.85–2.37 Å. In the third Nb+4.44+ site, Nb+4.44+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.37 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All P–O bond lengths are 1.90 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.44+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.44+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb+4.44+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.44+ atoms. The O–Nb bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.44+ atoms. The O–Nb bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb+4.44+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.44+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.44+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10Ge7 by Materials Project

Nb10Ge7 crystallizes in the trigonal P-3m1 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 six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.53–3.04 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.53–3.05 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.53–2.98 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.75–2.80 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.76–2.79 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms. In the third Ge site, Ge is bonded in an octahedral geometry to six Nb atoms. In the fourth Ge site, Ge is bonded in an octahedral geometry to six equivalent Nb atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4B3C2 by Materials Project

Nb4B3C2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Nb+2.75+ sites. In the first Nb+2.75+ site, Nb+2.75+ is bonded to twelve B1- atoms to form NbB12 cuboctahedra that share corners with two equivalent NbBC5 square pyramids, edges with eight equivalent NbB12 cuboctahedra, and faces with six equivalent NbB12 cuboctahedra. There are a spread of Nb–B bond distances ranging from 2.43–2.49 Å. In the second Nb+2.75+ site, Nb+2.75+ is bonded in a 1-coordinate geometry to six B1- and one C4- atom. There are two shorter (2.36 Å) and four longer (2.39 Å) Nb–B bond lengths. The Nb–C bond length is 2.13 Å. In the third Nb+2.75+ site, Nb+2.75+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with four equivalent NbC6 octahedra, a cornercorner with one NbBC5 square pyramid, edges with eight equivalent NbC6 octahedra, and edges with four equivalent NbBC5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Nb–C bond distances ranging from 2.19–2.29 Å. In the fourth Nb+2.75+ site, Nb+2.75+ is bonded to one B1- and five C4- atoms to form NbBC5 square pyramids that share corners with two equivalent NbB12 cuboctahedra, a cornercorner with one NbC6 octahedra, corners with four equivalent NbBC5 square pyramids, edges with four equivalent NbC6 octahedra, and edges with four equivalent NbBC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. The Nb–B bond length is 2.91 Å. There are one shorter (2.20 Å) and four longer (2.27 Å) Nb–C bond lengths. There are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to seven Nb+2.75+ and two equivalent B1- atoms. Both B–B bond lengths are 1.84 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to six Nb+2.75+ and three B1- atoms. The B–B bond length is 1.84 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to six equivalent Nb+2.75+ and three B1- atoms. Both B–B bond lengths are 1.81 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+2.75+ atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six Nb+2.75+ atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb7(B2C)3 by Materials Project

Nb7(B2C)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Nb+2.57+ sites. In the first Nb+2.57+ site, Nb+2.57+ is bonded to twelve B1- atoms to form NbB12 cuboctahedra that share corners with two equivalent NbBC5 square pyramids, edges with eight equivalent NbB12 cuboctahedra, and faces with six equivalent NbB12 cuboctahedra. There are a spread of Nb–B bond distances ranging from 2.43–2.51 Å. In the second Nb+2.57+ site, Nb+2.57+ is bonded to one B1- and five C4- atoms to form distorted NbBC5 square pyramids that share corners with two equivalent NbB12 cuboctahedra, corners with five equivalent NbBC5 square pyramids, edges with four equivalent NbC6 octahedra, and edges with four equivalent NbBC5 square pyramids. The Nb–B bond length is 2.85 Å. There are one shorter (2.24 Å) and four longer (2.27 Å) Nb–C bond lengths. In the third Nb+2.57+ site, Nb+2.57+ is bonded in a 1-coordinate geometry to six B1- and one C4- atom. There are two shorter (2.36 Å) and four longer (2.38 Å) Nb–B bond lengths. The Nb–C bond length is 2.15 Å. In the fourth Nb+2.57+ site, Nb+2.57+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with four equivalent NbC6 octahedra, edges with four equivalent NbC6 octahedra, and edges with eight equivalent NbBC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.21 Å) and four longer (2.27 Å) Nb–C bond lengths. There are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to seven Nb+2.57+ and two equivalent B1- atoms. Both B–B bond lengths are 1.85 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to six equivalent Nb+2.57+ and three B1- atoms. There is two shorter (1.81 Å) and one longer (1.83 Å) B–B bond length. In the third B1- site, B1- is bonded in a 9-coordinate geometry to six Nb+2.57+ and three B1- atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+2.57+ atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to six Nb+2.57+ atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4As3 by Materials Project

Nb4As3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded to six As3- atoms to form NbAs6 octahedra that share corners with six NbAs6 octahedra, corners with five equivalent NbAs5 square pyramids, corners with two equivalent NbAs5 trigonal bipyramids, edges with two equivalent NbAs6 octahedra, edges with three equivalent NbAs5 trigonal bipyramids, faces with two NbAs6 octahedra, and a faceface with one NbAs5 square pyramid. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Nb–As bond distances ranging from 2.57–2.79 Å. In the second Nb+2.25+ site, Nb+2.25+ is bonded to five As3- atoms to form NbAs5 square pyramids that share corners with five equivalent NbAs6 octahedra, a cornercorner with one NbAs5 square pyramid, corners with six equivalent NbAs5 trigonal bipyramids, edges with two equivalent NbAs6 octahedra, edges with two equivalent NbAs5 square pyramids, edges with two equivalent NbAs5 trigonal bipyramids, and a faceface with one NbAs6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Nb–As bond distances ranging from 2.60–2.67 Å. In the third Nb+2.25+ site, Nb+2.25+ is bonded to five As3- atoms to form distorted NbAs5 trigonal bipyramids that share corners with four NbAs6 octahedra, corners with six equivalent NbAs5 square pyramids, edges with three equivalent NbAs6 octahedra, edges with two equivalent NbAs5 square pyramids, and edges with four equivalent NbAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Nb–As bond distances ranging from 2.66–2.73 Å. In the fourth Nb+2.25+ site, Nb+2.25+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.67 Å) and two longer (2.76 Å) Nb–As bond lengths. In the fifth Nb+2.25+ site, Nb+2.25+ is bonded to six As3- atoms to form NbAs6 octahedra that share corners with eight equivalent NbAs6 octahedra, corners with four equivalent NbAs5 trigonal bipyramids, edges with two equivalent NbAs6 octahedra, edges with four equivalent NbAs5 square pyramids, and faces with two equivalent NbAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Nb–As bond distances ranging from 2.59–2.73 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to seven Nb+2.25+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to eight Nb+2.25+ atoms. In the third As3- site, As3- is bonded to six Nb+2.25+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Nb+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb10SiO19 by Materials Project

BaNb10SiO19 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 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 37°. There are a spread of Ba–O bond distances ranging from 2.85–3.02 Å. There are four inequivalent Nb+3.20+ sites. In the first Nb+3.20+ site, Nb+3.20+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one BaO12 cuboctahedra, corners with three NbO6 octahedra, corners with four NbO5 square pyramids, a cornercorner with one SiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Nb–O bond distances ranging from 2.08–2.26 Å. In the second Nb+3.20+ site, Nb+3.20+ is bonded to six O2- 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (2.00 Å) and three longer (2.08 Å) Nb–O bond lengths. In the third Nb+3.20+ site, Nb+3.20+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, corners with four NbO5 square pyramids, a cornercorner with one SiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Nb–O bond distances ranging from 2.09–2.25 Å. In the fourth Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, a cornercorner with one SiO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NbO5 square pyramid, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Nb–O bond distances ranging from 2.06–2.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with six NbO5 square pyramids. The corner-sharing octahedral tilt angles are 47°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Nb+3.20+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.20+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nb+3.20+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb+3.20+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.20+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.20+ atoms.

36 MATERIALS SCIENCE↗