Title: Materials Data on Na8Zr3Ti3Mn2Si8(O17F)2 by Materials Project

Abstract

Na8Zr3Ti3Mn2Si8(O17F)2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.41–2.95 Å. The Na–F bond length is 2.24 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.36–2.94 Å. The Na–F bond length is 2.22 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.88 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.70 Å. The Na–F bond length is 2.43 Å. In the sixth Na1+ site, Na1+ is bondedmore » in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. The Na–F bond length is 2.46 Å. In the seventh Na1+ site, Na1+ is bonded to seven O2- and one F1- atom to form distorted NaO7F hexagonal bipyramids that share edges with two equivalent TiO6 octahedra, edges with two equivalent MnO5F octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.70 Å. The Na–F bond length is 2.24 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.28–2.81 Å. The Na–F bond length is 2.24 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Zr–O bond distances ranging from 2.02–2.38 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–O bond distances ranging from 2.06–2.27 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Zr–O bond distances ranging from 2.04–2.27 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two ZrO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent NaO7F hexagonal bipyramids, and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Ti–O bond distances ranging from 1.83–2.35 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form distorted MnO5F octahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent NaO7F hexagonal bipyramids, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Mn–O bond distances ranging from 1.79–2.30 Å. The Mn–F bond length is 2.08 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form distorted MnO5F octahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Mn–O bond distances ranging from 1.78–2.40 Å. The Mn–F bond length is 2.09 Å. There are eight 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 TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with two equivalent ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with two equivalent ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with two equivalent ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5F octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–64°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Mn3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Mn3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Mn3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ti4+, and one Mn3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to three Na1+ and two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to three Na1+ and two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to three Na1+ and two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to three Na1+ and two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to thr« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-1220956

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; Na8Zr3Ti3Mn2Si8(O17F)2; F-Mn-Na-O-Si-Ti-Zr

OSTI Identifier:

1732780

DOI:

https://doi.org/10.17188/1732780