Materials Data on BaNb3NO7 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1304277· OSTI ID:1304277

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1304277
• Report Number(s): mp-776461
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-N-Nb-O
BaNb3NO7
crystal structure