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DOE OSTI2020

Materials Data on La2Nb2N2O5 by Materials Project

La2Nb2N2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to two N3- and six O2- atoms to form distorted LaN2O6 hexagonal bipyramids that share edges with six LaN2O6 hexagonal bipyramids and edges with six NbN2O4 octahedra. There are one shorter (2.29 Å) and one longer (2.75 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.73 Å. In the second La3+ site, La3+ is bonded to three N3- and five O2- atoms to form distorted LaN3O5 hexagonal bipyramids that share edges with six LaN2O6 hexagonal bipyramids and edges with six NbN2O4 octahedra. There are a spread of La–N bond distances ranging from 2.31–2.77 Å. There are a spread of La–O bond distances ranging from 2.37–2.71 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form NbNO5 octahedra that share corners with six NbNO5 octahedra and edges with six LaN2O6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–48°. The Nb–N bond length is 1.93 Å. There are a spread of Nb–O bond distances ranging from 2.03–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form NbN2O4 octahedra that share corners with six NbNO5 octahedra and edges with six LaN2O6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–49°. There is one shorter (1.97 Å) and one longer (2.02 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.06–2.15 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the third N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with four equivalent OLa4 tetrahedra. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent NLa4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb2N2O5 by Materials Project

La2Nb2N2O5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The La–N bond length is 2.71 Å. There are a spread of La–O bond distances ranging from 2.45–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.65 Å) and one longer (2.69 Å) La–N bond lengths. There are two shorter (2.46 Å) and two longer (2.57 Å) La–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. Both Nb–N bond lengths are 2.06 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to two equivalent N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. Both Nb–N bond lengths are 2.05 Å. There are a spread of Nb–O bond distances ranging from 1.93–2.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Nb5+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two Nb5+ atoms to form distorted corner-sharing OLa2Nb2 tetrahedra. In the third O2- site, O2- is bonded to three equivalent La3+ and one Nb5+ atom to form distorted corner-sharing OLa3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb2N2O5 by Materials Project

La2Nb2N2O5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five O2- atoms. Both La–N bond lengths are 2.44 Å. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to two equivalent N3- and eight O2- atoms. Both La–N bond lengths are 2.56 Å. There are a spread of La–O bond distances ranging from 2.51–3.06 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to two equivalent N3- and six O2- atoms. Both La–N bond lengths are 2.57 Å. There are a spread of La–O bond distances ranging from 2.52–2.94 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The La–N bond length is 2.43 Å. There are a spread of La–O bond distances ranging from 2.43–2.82 Å. There are four 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 octahedra tilt angles range from 21–36°. There is one shorter (1.87 Å) and one longer (2.00 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.06–2.35 Å. In the second Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 12–36°. There are one shorter (1.95 Å) and one longer (2.15 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 2.00–2.15 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 10–37°. There are one shorter (1.91 Å) and one longer (2.22 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.92–2.29 Å. In the fourth 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 10–37°. The Nb–N bond length is 1.88 Å. There are a spread of Nb–O bond distances ranging from 1.91–2.28 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the third N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share corners with two equivalent NLa3Nb tetrahedra and corners with four equivalent OLa3Nb tetrahedra. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share corners with two equivalent OLa3Nb tetrahedra and corners with four equivalent NLa3Nb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two La3+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb2N2O5 by Materials Project

La2Nb2N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.44 Å) and one longer (2.48 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.46–2.65 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.36 Å) and one longer (2.76 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.47–2.98 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.57 Å. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.85 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.39–2.65 Å. There are a spread of La–O bond distances ranging from 2.68–2.90 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.49–2.61 Å. There are a spread of La–O bond distances ranging from 2.45–2.75 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.49–2.90 Å. There are a spread of La–O bond distances ranging from 2.44–2.93 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.46 Å) and one longer (2.74 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.65 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There is one shorter (1.92 Å) and one longer (2.01 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.04–2.32 Å. In the second Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 17–40°. There are a spread of Nb–N bond distances ranging from 1.98–2.03 Å. There are one shorter (2.12 Å) and two longer (2.19 Å) Nb–O bond lengths. 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 23–44°. There are a spread of Nb–O bond distances ranging from 1.84–2.45 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Nb–O bond distances ranging from 1.89–2.34 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 20–41°. The Nb–N bond length is 1.95 Å. There are a spread of Nb–O bond distances ranging from 1.92–2.32 Å. In the sixth 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 26–41°. The Nb–N bond length is 2.03 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.31 Å. In the seventh Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Nb–N bond distances ranging from 1.86–2.17 Å. There are two shorter (2.15 Å) and one longer (2.47 Å) Nb–O bond lengths. In the eighth Nb5+ site, Nb5+ is bonded to four N3- and two O2- atoms to form distorted corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. There are a spread of Nb–N bond distances ranging from 1.91–2.41 Å. There are one shorter (2.11 Å) and one longer (2.21 Å) Nb–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra, an edgeedge with one OLa3Nb tetrahedra, and edges with two equivalent NLa3Nb tetrahedra. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh N3- site, N3- is bonded to two La3+ and two Nb5+ atoms to form distorted NLa2Nb2 tetrahedra that share corners with two NLa3Nb tetrahedra, corners with two equivalent OLa2Nb2 tetrahedra, and an edgeedge with one OLa2Nb2 tetrahedra. In the eighth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra, corners with two equivalent OLa3Nb tetrahedra, and edges with two equivalent NLa3Nb tetrahedra. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share corners with two equivalent NLa3Nb tetrahedra and an edgeedge with one NLa3Nb tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share corners with two equivalent NLa2Nb2 tetrahedra and an edgeedge with one OLa2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share a cornercorner with one OLa2Nb2 tetrahedra, an edgeedge with one NLa2Nb2 tetrahedra, and an edgeedge with one OLa2Nb2 tetrahedra. In the nineteenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted corner-sharing OLa2Nb2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb2N2O5 by Materials Project

La2Nb2N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of La–N bond distances ranging from 2.46–2.63 Å. There are a spread of La–O bond distances ranging from 2.46–2.64 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to three N3- and six O2- atoms. There are a spread of La–N bond distances ranging from 2.41–2.82 Å. There are a spread of La–O bond distances ranging from 2.43–2.90 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.06 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.90 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. Both La–N bond lengths are 2.46 Å. There are a spread of La–O bond distances ranging from 2.58–2.88 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are two shorter (2.51 Å) and one longer (2.59 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.46–2.67 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.50–2.91 Å. There are a spread of La–O bond distances ranging from 2.42–2.91 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of La–N bond distances ranging from 2.43–2.76 Å. There are a spread of La–O bond distances ranging from 2.42–2.64 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. The Nb–N bond length is 1.93 Å. There are a spread of Nb–O bond distances ranging from 1.96–2.28 Å. In the second Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There is one shorter (1.92 Å) and one longer (2.03 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.03–2.26 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 26–43°. The Nb–N bond length is 1.93 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.39 Å. In the fourth 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 17–43°. The Nb–N bond length is 1.94 Å. There are a spread of Nb–O bond distances ranging from 1.92–2.36 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 17–42°. The Nb–N bond length is 1.96 Å. There are a spread of Nb–O bond distances ranging from 1.94–2.29 Å. In the sixth 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 26–42°. The Nb–N bond length is 2.03 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. In the seventh Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of Nb–N bond distances ranging from 1.90–2.28 Å. There are a spread of Nb–O bond distances ranging from 1.91–2.32 Å. In the eighth Nb5+ site, Nb5+ is bonded to four N3- and two O2- atoms to form distorted corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of Nb–N bond distances ranging from 1.90–2.22 Å. There are one shorter (2.16 Å) and one longer (2.48 Å) Nb–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra, an edgeedge with one OLa3Nb tetrahedra, and edges with two equivalent NLa3Nb tetrahedra. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh N3- site, N3- is bonded to two La3+ and two Nb5+ atoms to form distorted NLa2Nb2 tetrahedra that share corners with two NLa3Nb tetrahedra and corners with two equivalent OLa2Nb2 tetrahedra. In the eighth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra, corners with two equivalent OLa3Nb tetrahedra, and edges with two equivalent NLa3Nb tetrahedra. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share corners with two equivalent NLa3Nb tetrahedra and an edgeedge with one NLa3Nb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share corners with two equivalent NLa2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb2N2O5 by Materials Project

La2Nb2N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.46 Å) and one longer (2.64 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.46–2.63 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.41 Å) and one longer (2.88 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.43–2.85 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.46–2.70 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.92 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. Both La–N bond lengths are 2.45 Å. There are a spread of La–O bond distances ranging from 2.56–2.97 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.55 Å. There are a spread of La–O bond distances ranging from 2.47–2.70 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.44–2.86 Å. There are a spread of La–O bond distances ranging from 2.51–2.90 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of La–N bond distances ranging from 2.44–2.68 Å. There are a spread of La–O bond distances ranging from 2.43–2.58 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are one shorter (1.95 Å) and one longer (2.05 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.96–2.27 Å. In the second Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There is one shorter (1.94 Å) and one longer (1.98 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 1.98–2.21 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 28–39°. The Nb–N bond length is 1.92 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.42 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 24–39°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. In the fifth 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 24–41°. There is one shorter (1.92 Å) and one longer (2.02 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 1.93–2.35 Å. In the sixth 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 20–41°. There are one shorter (2.02 Å) and one longer (2.11 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.88–2.36 Å. In the seventh Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. The Nb–N bond length is 1.87 Å. There are a spread of Nb–O bond distances ranging from 1.91–2.24 Å. In the eighth Nb5+ site, Nb5+ is bonded to four N3- and two O2- atoms to form distorted corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of Nb–N bond distances ranging from 1.91–2.22 Å. There are one shorter (2.15 Å) and one longer (2.49 Å) Nb–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share corners with two equivalent OLa3Nb tetrahedra and an edgeedge with one OLa3Nb tetrahedra. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share corners with two equivalent NLa3Nb tetrahedra and corners with two equivalent OLa3Nb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share corners with two equivalent OLa3Nb tetrahedra and an edgeedge with one NLa3Nb tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb2N2O5 by Materials Project

La2Nb2N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.49–2.65 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.38 Å) and one longer (2.72 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.96 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.54 Å. There are a spread of La–O bond distances ranging from 2.44–2.72 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.47 Å. There are a spread of La–O bond distances ranging from 2.47–2.87 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.39 Å) and one longer (2.46 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.59–2.97 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to three N3- and six O2- atoms. There are a spread of La–N bond distances ranging from 2.47–3.06 Å. There are a spread of La–O bond distances ranging from 2.44–2.78 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.41–2.87 Å. There are a spread of La–O bond distances ranging from 2.45–2.95 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of La–N bond distances ranging from 2.48–2.71 Å. There are a spread of La–O bond distances ranging from 2.44–2.65 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of Nb–N bond distances ranging from 1.89–2.08 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.44 Å. In the second Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of Nb–N bond distances ranging from 1.92–2.20 Å. There are a spread of Nb–O bond distances ranging from 1.97–2.23 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 23–43°. There are a spread of Nb–O bond distances ranging from 1.84–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.33 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 19–41°. The Nb–N bond length is 1.94 Å. There are a spread of Nb–O bond distances ranging from 1.92–2.37 Å. In the sixth 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 24–41°. The Nb–N bond length is 1.93 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.34 Å. In the seventh Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are one shorter (1.99 Å) and one longer (2.08 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.91–2.26 Å. In the eighth Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of Nb–N bond distances ranging from 1.88–2.15 Å. There are a spread of Nb–O bond distances ranging from 2.13–2.50 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted corner-sharing NLa3Nb tetrahedra. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh N3- site, N3- is bonded to two La3+ and two Nb5+ atoms to form distorted NLa2Nb2 tetrahedra that share a cornercorner with one NLa3Nb tetrahedra, a cornercorner with one OLa2Nb2 tetrahedra, and an edgeedge with one OLa2Nb2 tetrahedra. In the eighth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted corner-sharing NLa3Nb tetrahedra. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra and an edgeedge with one OLa2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share a cornercorner with one OLa2Nb2 tetrahedra and an edgeedge with one NLa2Nb2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗