Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Nb5(NO)2”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb5(SeS)2 by Materials Project

Nb5(SeS)2 is Titanium telluride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted square co-planar geometry to two equivalent Se and two equivalent S atoms. Both Nb–Se bond lengths are 2.88 Å. Both Nb–S bond lengths are 2.73 Å. In the second Nb site, Nb is bonded to two equivalent Se and three equivalent S atoms to form distorted NbSe2S3 square pyramids that share corners with eight equivalent NbSe3S2 square pyramids and edges with six NbSe2S3 square pyramids. Both Nb–Se bond lengths are 2.66 Å. There are one shorter (2.50 Å) and two longer (2.59 Å) Nb–S bond lengths. In the third Nb site, Nb is bonded to three equivalent Se and two equivalent S atoms to form a mixture of distorted edge and corner-sharing NbSe3S2 square pyramids. There are one shorter (2.63 Å) and two longer (2.72 Å) Nb–Se bond lengths. Both Nb–S bond lengths are 2.54 Å. Se is bonded in a 6-coordinate geometry to six Nb atoms. S is bonded in a 6-coordinate geometry to six Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5(NO)2 by Materials Project

Nb5(NO)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to two N3- and three O2- atoms to form NbN2O3 square pyramids that share corners with six NbN2O3 square pyramids and edges with seven NbN3O2 square pyramids. There are one shorter (2.21 Å) and one longer (2.32 Å) Nb–N bond lengths. There are two shorter (2.23 Å) and one longer (2.41 Å) Nb–O bond lengths. In the second Nb2+ site, Nb2+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (2.13 Å) and one longer (2.21 Å) Nb–N bond lengths. There are one shorter (2.30 Å) and one longer (2.72 Å) Nb–O bond lengths. In the third Nb2+ site, Nb2+ is bonded to three N3- and two O2- atoms to form NbN3O2 square pyramids that share corners with six NbN3O2 square pyramids and edges with seven NbN2O3 square pyramids. There are two shorter (2.21 Å) and one longer (2.25 Å) Nb–N bond lengths. There are one shorter (2.24 Å) and one longer (2.26 Å) Nb–O bond lengths. In the fourth Nb2+ site, Nb2+ is bonded to three N3- and two O2- atoms to form a mixture of edge and corner-sharing NbN3O2 square pyramids. All Nb–N bond lengths are 2.22 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Nb–O bond lengths. In the fifth Nb2+ site, Nb2+ is bonded to two N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing NbN2O3 square pyramids. There are one shorter (2.18 Å) and one longer (2.33 Å) Nb–N bond lengths. There are one shorter (2.22 Å) and two longer (2.23 Å) Nb–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb2+ atoms to form distorted NNb6 octahedra that share a cornercorner with one ONb6 octahedra, corners with three NNb6 octahedra, edges with three equivalent NNb6 octahedra, and edges with three equivalent ONb6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. In the second N3- site, N3- is bonded to six Nb2+ atoms to form NNb6 octahedra that share a cornercorner with one ONb6 octahedra, corners with three NNb6 octahedra, edges with three equivalent NNb6 octahedra, and edges with three equivalent ONb6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Nb2+ atoms to form ONb6 octahedra that share corners with two NNb6 octahedra, corners with two equivalent ONb6 octahedra, and edges with six NNb6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to six Nb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAl2(SeCl4)2 by Materials Project

NbAl2(SeCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NbAl2(SeCl4)2 clusters. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four Cl1- atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Nb–Se bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.65–2.68 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.10–2.25 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.11–2.24 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbBOs by Materials Project

NbOsB crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 11-coordinate geometry to six Os2- and five B3- atoms. There are a spread of Nb–Os bond distances ranging from 2.77–2.88 Å. There are a spread of Nb–B bond distances ranging from 2.35–2.71 Å. In the second Nb5+ site, Nb5+ is bonded in a 10-coordinate geometry to four Os2- and six B3- atoms. There are two shorter (2.76 Å) and two longer (2.77 Å) Nb–Os bond lengths. There are a spread of Nb–B bond distances ranging from 2.34–2.40 Å. In the third Nb5+ site, Nb5+ is bonded in a 2-coordinate geometry to eight Os2- and four B3- atoms. There are a spread of Nb–Os bond distances ranging from 2.80–2.92 Å. There are a spread of Nb–B bond distances ranging from 2.44–2.77 Å. There are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 2-coordinate geometry to six Nb5+ and three B3- atoms. There are two shorter (2.24 Å) and one longer (2.58 Å) Os–B bond lengths. In the second Os2- site, Os2- is bonded in a 2-coordinate geometry to six Nb5+ and three B3- atoms. There are two shorter (2.23 Å) and one longer (2.46 Å) Os–B bond lengths. In the third Os2- site, Os2- is bonded in a 9-coordinate geometry to six Nb5+ and three B3- atoms. There are two shorter (2.26 Å) and one longer (2.45 Å) Os–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Nb5+, one Os2-, and two B3- atoms. There is one shorter (1.89 Å) and one longer (1.95 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three Nb5+ and six Os2- atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to six Nb5+, two Os2-, and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10Pb14O39 by Materials Project

Nb10Pb14O39 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with five PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Nb–O bond distances ranging from 2.00–2.08 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.88 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with two PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.88 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.02 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.13 Å. In the fifth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with two equivalent PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.79 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.84 Å. In the seventh Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with two equivalent PbO8 hexagonal bipyramids, edges with two PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.47–2.86 Å. In the eighth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with two equivalent PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.80 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.09 Å. In the tenth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share edges with two equivalent PbO7 hexagonal pyramids and edges with four NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.34–2.98 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twentieth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNb3NO7 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10Pb14O39 by Materials Project

Nb10Pb14O39 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one PbO5 trigonal bipyramid, and corners with two equivalent NbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Nb–O bond distances ranging from 1.88–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra and a cornercorner with one PbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–O bond distances ranging from 1.87–2.10 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- atoms to form corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.19 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.42 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.38 Å. In the seventh Nb5+ site, Nb5+ is bonded to five O2- atoms to form corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.86–2.13 Å. In the eighth Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.83–2.08 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.18 Å. In the tenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share a cornercorner with one PbO5 trigonal bipyramid and corners with two equivalent NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.84–1.93 Å. There are fourteen inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.15–2.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.90 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.91 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.56 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.17 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.15 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.87 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.07 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.78 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.93 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.97 Å. In the twelfth Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share a cornercorner with one NbO4 tetrahedra, corners with two NbO5 trigonal bipyramids, and an edgeedge with one NbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.34–2.81 Å. In the thirteenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.16–2.42 Å. In the fourteenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.00 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Nb5+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Pb2+ atom. In the twenty-eighth O2- site, O2- is bonded to four Pb2+ atoms to form OPb4 tetrahedra that share a cornercorner with one ONb3Pb trigonal pyramid and an edgeedge with one OPb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the thirtieth O2- site, O2- is bonded to three Nb5+ and one Pb2+ atom to form distorted corner-sharing ONb3Pb trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Pb2+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Pb2+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2PbO6 by Materials Project

PbNb2O6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Nb–O bond distances ranging from 1.84–2.42 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–39°. There are a spread of Nb–O bond distances ranging from 1.85–2.38 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There are a spread of Nb–O bond distances ranging from 1.84–2.28 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.39 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.50 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Nb–O bond distances ranging from 1.92–2.16 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of Nb–O bond distances ranging from 1.80–2.36 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–38°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–46°. There are a spread of Nb–O bond distances ranging from 1.88–2.19 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.87 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three O2- atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.98 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.25 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and four Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-third O2- site, O2- is bonded to two Nb5+ and two equivalent Pb2+ atoms to form distorted corner-sharing ONb2Pb2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Nb4O11 by Materials Project

Na2Nb4O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.77 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one NbO7 pentagonal bipyramid, and edges with two equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Nb–O bond distances ranging from 1.97–2.48 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one NbO7 pentagonal bipyramid, and edges with two equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Nb–O bond distances ranging from 1.89–2.34 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Ag2O11 by Materials Project

Ag2Nb4O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.50 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.51 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted corner-sharing NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Nb–O bond distances ranging from 1.90–2.33 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.57–2.89 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.59–2.94 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Ag1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Ag1+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Ag1+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Ag1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6(Pb2O5)5 by Materials Project

Nb6(Pb2O5)5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–66°. There are a spread of Nb–O bond distances ranging from 1.93–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 28–75°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Pb–O bond distances ranging from 2.43–2.64 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Pb–O bond distances ranging from 2.21–2.27 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.86 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.15 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.09 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.14 Å. In the eighth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.25–3.07 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.17 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.23 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share a cornercorner with one ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share a cornercorner with one ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Se10Cl3 by Materials Project

Nb3Se10Cl3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Nb3Se10Cl3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Cl1- atoms. There are a spread of Nb–Se bond distances ranging from 2.60–2.75 Å. There are one shorter (2.53 Å) and one longer (2.58 Å) Nb–Cl bond lengths. In the second Nb5+ site, Nb5+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.20- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.73 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Cl1- atoms. There are a spread of Nb–Se bond distances ranging from 2.60–2.75 Å. There are one shorter (2.52 Å) and one longer (2.59 Å) Nb–Cl bond lengths. There are twelve inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the second Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the third Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the sixth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the seventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the ninth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the tenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eleventh Se+1.20- site, Se+1.20- is bonded in a 3-coordinate geometry to two Nb5+ and one Cl1- atom. The Se–Cl bond length is 3.07 Å. In the twelfth Se+1.20- site, Se+1.20- is bonded in a 3-coordinate geometry to two Nb5+ and one Cl1- atom. The Se–Cl bond length is 3.07 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTlO3 by Materials Project

TlNbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Nb–O bond distances ranging from 1.99–2.07 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are two shorter (2.01 Å) and four longer (2.03 Å) Nb–O bond lengths. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. There are eight inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–2.86 Å. In the second Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the third Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–2.85 Å. In the fourth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.74–2.90 Å. In the fifth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.86 Å. In the sixth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the seventh Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.74–2.87 Å. In the eighth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–2.87 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNb2PS10 by Materials Project

CsNb2PS10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.64–3.96 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.15 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the third Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.67 Å. In the fourth Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.99–2.11 Å. In the second P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.99–2.11 Å. There are twenty inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.04 Å. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, one Nb5+, and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the fifth S+1.60- site, S+1.60- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the sixth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the seventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Cs1+, one Nb5+, and one P5+ atom. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the ninth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the eleventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.06 Å. In the twelfth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.06 Å. In the thirteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the fourteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the fifteenth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the sixteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the seventeenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the eighteenth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the nineteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the twentieth S+1.60- site, S+1.60- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6(Pb2O5)5 by Materials Project

Nb6(Pb2O5)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–65°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–73°. There are a spread of Nb–O bond distances ranging from 1.93–2.16 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Pb–O bond distances ranging from 2.22–2.28 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–73°. There are a spread of Pb–O bond distances ranging from 2.45–2.60 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.16 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.23 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.12 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.74 Å) Pb–O bond lengths. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–3.13 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.79 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted corner-sharing ONbPb3 tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted corner-sharing ONbPb3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share corners with two equivalent ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Nb4O11 by Materials Project

Na2Nb4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.76 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two NbO7 pentagonal bipyramids, and edges with four NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–O bond distances ranging from 1.99–2.46 Å. In the second Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, and edges with four equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–O bond distances ranging from 1.99–2.45 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb3NO7 by Materials Project

BaNb3NO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent N3- and four O2- atoms to form distorted BaN2O4 pentagonal pyramids that share corners with two equivalent NbO6 octahedra and faces with two equivalent BaN2O4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.81 Å) and one longer (2.86 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.71–2.79 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with two equivalent NbO6 octahedra and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ba–O bond distances ranging from 2.68–2.83 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.93 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.41 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.38 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 2.05 Å. There are a spread of Nb–O bond distances ranging from 1.84–2.51 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four BaN2O4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Nb–O bond distances ranging from 1.82–2.42 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 2.20 Å. There are a spread of Nb–O bond distances ranging from 1.81–2.50 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Nb–N bond lengths are 2.03 Å. There are a spread of Nb–O bond distances ranging from 1.84–2.47 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Ba2+ and two Nb5+ atoms to form distorted corner-sharing OBa2Nb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb3NO7 by Materials Project

BaNb3NO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbN3O2 trigonal bipyramids, and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ba–O bond distances ranging from 2.76–2.82 Å. In the second Ba2+ site, Ba2+ is bonded to two equivalent N3- and four O2- atoms to form distorted BaN2O4 pentagonal pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbN3O2 trigonal bipyramids, and faces with two equivalent BaN2O4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. Both Ba–N bond lengths are 2.71 Å. There are two shorter (2.81 Å) and two longer (2.88 Å) Ba–O bond lengths. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three N3- and two O2- atoms to form distorted NbN3O2 trigonal bipyramids that share corners with three NbNO5 octahedra, corners with four BaO6 pentagonal pyramids, and corners with two equivalent NbN3O2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–69°. There is one shorter (1.80 Å) and two longer (2.08 Å) Nb–N bond length. There are one shorter (2.12 Å) and one longer (2.14 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbNO5 octahedra, corners with two equivalent NbN3O2 trigonal bipyramids, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 29°. The Nb–N bond length is 1.99 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.43 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four BaO6 pentagonal pyramids, a cornercorner with one NbN3O2 trigonal bipyramid, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Nb–O bond distances ranging from 1.82–2.39 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.45 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.34 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.43 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two Nb5+ atoms to form distorted corner-sharing OBa2Nb2 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Ba2+ and two Nb5+ atoms to form distorted corner-sharing OBa2Nb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗