Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ba-N-Nb-O”

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.

5 records
All sourcesNASA NTRSDOE OSTI
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↗
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 six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with four NbO6 octahedra and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ba–O bond distances ranging from 2.73–2.83 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 four NbO6 octahedra and faces with two equivalent BaN2O4 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 66–68°. There are one shorter (2.68 Å) and one longer (2.69 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.78–2.92 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There is one shorter (1.80 Å) and one longer (2.05 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.06–2.18 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 5–29°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 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 1.83–2.46 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra, corners with four BaO6 pentagonal pyramids, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Nb–O bond distances ranging from 1.83–2.40 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 1.79 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.56 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra, corners with four BaO6 pentagonal pyramids, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Nb–O bond distances ranging from 1.82–2.37 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two 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 distorted trigonal planar 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 three Nb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ba2+ and two Nb5+ atoms to form distorted corner-sharing OBa2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a linear geometry to two 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 single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees 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 to four Nb5+ atoms to form distorted corner-sharing ONb4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three 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 six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with four NbNO5 octahedra and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ba–O bond distances ranging from 2.76–2.84 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with four NbNO5 octahedra and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Ba–O bond distances ranging from 2.71–2.78 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 1.90 Å. There are a spread of Nb–O bond distances ranging from 1.86–2.44 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 1.83–2.36 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 1.82–2.45 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 NbNO5 octahedra, corners with four BaO6 pentagonal pyramids, and an edgeedge with one NbNO5 octahedra. The corner-sharing octahedral tilt angles are 21°. The Nb–N bond length is 2.27 Å. There are a spread of Nb–O bond distances ranging from 1.86–2.10 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Nb–N bond distances ranging from 1.87–2.09 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.48 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, corners with four BaO6 pentagonal pyramids, and an edgeedge with one NbNO5 octahedra. The corner-sharing octahedral tilt angles are 24°. The Nb–N bond length is 2.24 Å. There are a spread of Nb–O bond distances ranging from 1.87–2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Nb5+ atoms. 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 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 4-coordinate geometry to four Nb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ba2+ and two Nb5+ atoms to form distorted corner-sharing OBa2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a linear geometry to two 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 single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ 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 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 3-coordinate geometry to three 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 BaNbNO2 by Materials Project

BaNbO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve equivalent BaN4O8 cuboctahedra, faces with six equivalent BaN4O8 cuboctahedra, and faces with eight equivalent NbN2O4 octahedra. All Ba–N bond lengths are 2.95 Å. All Ba–O bond lengths are 2.94 Å. Nb5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form NbN2O4 octahedra that share corners with six equivalent NbN2O4 octahedra and faces with eight equivalent BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Nb–N bond lengths are 2.08 Å. All Nb–O bond lengths are 2.08 Å. N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗