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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to one N3- and five O2- atoms to form distorted YNO5 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.35 Å. There are a spread of Y–O bond distances ranging from 2.23–2.40 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. In the fourth Y3+ site, Y3+ is bonded to two N3- and four O2- atoms to form distorted YN2O4 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are one shorter (2.29 Å) and one longer (2.32 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.27–2.40 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YNO5 octahedra, corners with four NbN2O4 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. The Nb–N bond length is 2.00 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.36 Å. 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 YNO5 octahedra, corners with four NbN2O4 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. The Nb–N bond length is 2.24 Å. 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 two N3- and four O2- atoms to form distorted NbN2O4 octahedra that share corners with two equivalent YN2O4 octahedra, corners with four NbNO5 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are one shorter (1.98 Å) and one longer (2.17 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.89–2.33 Å. In the fourth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YN2O4 octahedra, corners with four NbNO5 octahedra, and edges with two equivalent NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. The Nb–N bond length is 1.87 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.39 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent YN2O4 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Nb–O bond distances ranging from 1.87–2.28 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.81 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.58 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent YNO5 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Nb–O bond distances ranging from 1.88–2.28 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.81 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.59 Å. There are four 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 distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. 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 distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and seven O2- atoms. The Y–N bond length is 2.39 Å. There are a spread of Y–O bond distances ranging from 2.29–2.88 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.34 Å. There are a spread of Y–O bond distances ranging from 2.27–2.67 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Y–N bond length is 2.71 Å. There are a spread of Y–O bond distances ranging from 2.29–2.73 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Y–N bond length is 2.34 Å. There are a spread of Y–O bond distances ranging from 2.27–2.85 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbN2O4 octahedra and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Nb–N bond length is 2.00 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.32 Å. 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 NbN2O4 octahedra and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. The Nb–N bond length is 2.26 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are one shorter (1.97 Å) and one longer (2.19 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.88–2.31 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 1.87 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.40 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 octahedra tilt angles range from 45–48°. The Nb–N bond length is 1.88 Å. There are a spread of Nb–O bond distances ranging from 1.91–2.33 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 1.87–2.41 Å. In the seventh Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Nb–N bond length is 1.99 Å. There are a spread of Nb–O bond distances ranging from 1.87–2.33 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (1.81 Å) and one longer (2.53 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 2.02–2.16 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Y3+ and one Nb5+ atom. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. 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 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to one N3- and five O2- atoms to form distorted YNO5 octahedra that share corners with six NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. The Y–N bond length is 2.35 Å. There are a spread of Y–O bond distances ranging from 2.23–2.36 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.32 Å. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.38 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.29 Å. There are a spread of Y–O bond distances ranging from 2.25–2.40 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YNO5 octahedra, corners with two equivalent NbNO5 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. The Nb–N bond length is 2.29 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.12 Å. 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 YNO5 octahedra, corners with two equivalent NbNO5 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. The Nb–N bond length is 2.01 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.31 Å. In the third Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Nb–N bond length is 1.98 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.39 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.93 Å) and one longer (1.97 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 1.91–2.37 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Nb–O bond distances ranging from 1.88–2.32 Å. In the sixth 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 and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Nb–N bond length is 1.88 Å. There are a spread of Nb–O bond distances ranging from 1.91–2.34 Å. In the seventh Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YNO5 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. The Nb–N bond length is 2.25 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.11 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.82 Å) and one longer (2.10 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.04–2.57 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. 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 distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two N3- and four O2- atoms to form distorted YN2O4 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are one shorter (2.31 Å) and one longer (2.36 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.26–2.38 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.35 Å. There are a spread of Y–O bond distances ranging from 2.24–2.41 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YN2O4 octahedra, corners with four NbNO5 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. The Nb–N bond length is 1.90 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.37 Å. 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 YN2O4 octahedra, corners with four NbNO5 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. The Nb–N bond length is 2.10 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.31 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 1.82 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.52 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent YN2O4 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Nb–O bond distances ranging from 1.87–2.37 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. 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 2-coordinate geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to one N3- and five O2- atoms to form distorted YNO5 octahedra that share corners with six NbO6 octahedra and edges with two equivalent YN2O4 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. The Y–N bond length is 2.37 Å. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. In the second Y3+ site, Y3+ is bonded to two N3- and four O2- atoms to form distorted YN2O4 octahedra that share corners with six NbO6 octahedra and edges with two equivalent YNO5 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are one shorter (2.28 Å) and one longer (2.34 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.25–2.39 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with four YNO5 octahedra, corners with four NbNO5 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. The Nb–N bond length is 2.03 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.35 Å. In the second Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with four YNO5 octahedra, corners with four NbNO5 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. The Nb–N bond length is 1.92 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.35 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 and corners with four YNO5 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Nb–O bond distances ranging from 1.88–2.29 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 1.82 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.57 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two equivalent N3- and four O2- atoms to form distorted YN2O4 octahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent YN2O4 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are one shorter (2.32 Å) and one longer (2.37 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.26–2.39 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.29 Å. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. There are four 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 1.81 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.57 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent YN2O4 octahedra and corners with four NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Nb–O bond distances ranging from 1.87–2.34 Å. In the third Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbO6 octahedra and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. The Nb–N bond length is 2.07 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.37 Å. In the fourth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbO6 octahedra and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedral tilt angles are 47°. The Nb–N bond length is 1.90 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.33 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Nb5+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. 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 trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.36 Å. There are a spread of Y–O bond distances ranging from 2.24–2.40 Å. In the second Y3+ site, Y3+ is bonded to one N3- and five O2- atoms to form distorted YNO5 octahedra that share corners with two equivalent NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. The Y–N bond length is 2.31 Å. There are a spread of Y–O bond distances ranging from 2.24–2.42 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent N3- and four O2- atoms to form distorted NbN2O4 octahedra that share corners with two equivalent YNO5 octahedra and corners with two equivalent NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (1.91 Å) and one longer (2.25 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.94–2.28 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 2.06 Å. There are a spread of Nb–O bond distances ranging from 1.87–2.43 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 1.82 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.51 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 1.86–2.39 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. 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 3-coordinate geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.30 Å) and one longer (2.35 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.27–2.81 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.29 Å. There are a spread of Y–O bond distances ranging from 2.28–2.44 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.42 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.72 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (1.92 Å) and one longer (2.25 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.92–2.28 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 2.06 Å. There are a spread of Nb–O bond distances ranging from 1.86–2.45 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 1.87–2.44 Å. In the fourth Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (1.90 Å) and one longer (2.23 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.94–2.31 Å. In the fifth Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.26 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 1.87–2.40 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.89 Å. There are a spread of Nb–O bond distances ranging from 1.87–2.45 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.82 Å) and one longer (2.07 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.01–2.54 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗