Title: Materials Data on K2SrTi10O22 by Materials Project

Abstract

K2SrTi10O22 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.95 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.03 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.87 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bondmore » distances ranging from 1.80–2.39 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.39 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.82–2.27 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.79–2.25 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of Ti–O bond distances ranging from 1.84–2.23 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the ninth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.31 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ti–O bond distances ranging from 1.77–2.25 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent K1+ and two Ti4+ atoms to form distorted corner-sharing OK2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-1224160

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; K2SrTi10O22; K-O-Sr-Ti

OSTI Identifier:

1734207

DOI:

https://doi.org/10.17188/1734207