Title: Materials Data on Na11TiNb2Si4P2O25F by Materials Project

Abstract

Na11TiNb2Si4P2O25F is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form NaO5F octahedra that share corners with two NaO7F hexagonal bipyramids, corners with two NbO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent TiO5F octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Na–O bond distances ranging from 2.32–2.65 Å. The Na–F bond length is 2.29 Å. In the second Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form NaO5F octahedra that share corners with two NaO7F hexagonal bipyramids, corners with two NbO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent TiO5F octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Na–O bond distances ranging from 2.29–2.67 Å. The Na–F bond length is 2.41 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging frommore » 2.27–2.91 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.90 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO7F hexagonal bipyramid, corners with two SiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.24–2.43 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with two SiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.24–2.44 Å. In the seventh Na1+ site, Na1+ is bonded to seven O2- and one F1- atom to form distorted NaO7F hexagonal bipyramids that share corners with two equivalent NaO7F hexagonal bipyramids, a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NaO4 tetrahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Na–O bond distances ranging from 2.36–2.90 Å. The Na–F bond length is 2.30 Å. In the eighth Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NaO4 tetrahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Na–O bond distances ranging from 2.35–2.90 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.67 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.67 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NbO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent TiO5F octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Na–O bond distances ranging from 2.33–2.63 Å. Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with two NaO7F hexagonal bipyramids, corners with four SiO4 tetrahedra, and edges with six NaO5F octahedra. There are a spread of Ti–O bond distances ranging from 1.72–2.07 Å. The Ti–F bond length is 2.20 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NaO5F octahedra, a cornercorner with one PO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Nb–O bond distances ranging from 1.80–2.27 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NaO5F octahedra, a cornercorner with one PO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Nb–O bond distances ranging from 1.80–2.28 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–68°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–68°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO7F hexagonal bipyramid, a cornercorner with one NbO6 octahedra, and corners with three NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one NbO6 octahedra, and corners with three NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P tetrahedra. In the second O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P trigonal pyramids. In the sixth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P trigonal pyramids. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nb5+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nb5+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Nb5+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Nb5+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Nb5+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Nb5+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Ti4+ atom.« less

Authors:

The Materials Project

Publication Date:

2020-04-30

Other Number(s):

mp-1221508

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Na11TiNb2Si4P2O25F; F-Na-Nb-O-P-Si-Ti

OSTI Identifier:

1676013

DOI:

https://doi.org/10.17188/1676013