Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “sulfide”

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.

At least 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe2O3 by Materials Project

Fe2O3 is beta indium sulfide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Fe–O bond distances ranging from 1.85–1.98 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Fe–O bond distances ranging from 1.88–2.01 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is one shorter (1.92 Å) and three longer (1.96 Å) Fe–O bond length. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co29O40 by Materials Project

Co29O40 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-nine inequivalent Co+2.76+ sites. In the first Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is one shorter (1.94 Å) and three longer (1.96 Å) Co–O bond length. In the second Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.07 Å. In the third Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.12 Å. In the fourth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the fifth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.12 Å. In the sixth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.10 Å. In the seventh Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.09 Å. In the eighth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.06 Å. In the ninth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the tenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.07 Å. In the eleventh Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.07 Å. In the twelfth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the thirteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.09 Å. In the fourteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.96 Å. In the fifteenth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the sixteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.08 Å. In the seventeenth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the eighteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.08 Å. In the nineteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the twentieth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. In the twenty-first Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.07 Å. In the twenty-second Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–2.07 Å. In the twenty-third Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Co–O bond distances ranging from 1.97–2.00 Å. In the twenty-fourth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.15 Å. In the twenty-fifth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–2.12 Å. In the twenty-sixth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.96 Å. In the twenty-seventh Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There is three shorter (1.96 Å) and one longer (1.99 Å) Co–O bond length. In the twenty-eighth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the twenty-ninth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co+2.76+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.76+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.76+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the eighth O2- site, O2- is bonded to four Co+2.76+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Co+2.76+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Co+2.76+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.76+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.76+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-fourth O2- site, O2- is bonded to four Co+2.76+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the thirty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fortieth O2- site, O2- is bonded to four Co+2.76+ atoms to form distorted corner-sharing OCo4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co23O32 by Materials Project

Co23O32 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Co+2.78+ sites. In the first Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.05 Å. In the second Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–2.08 Å. In the third Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the fourth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. In the fifth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the sixth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the seventh Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. There is one shorter (1.95 Å) and three longer (1.96 Å) Co–O bond length. In the eighth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the ninth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.05 Å. In the tenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.12 Å. In the eleventh Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.08 Å. In the twelfth Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the thirteenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.13 Å. In the fourteenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the fifteenth Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the sixteenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.96 Å. In the seventeenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.99 Å. In the eighteenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the nineteenth Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Co–O bond distances ranging from 1.92–1.99 Å. In the twentieth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the twenty-first Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the twenty-second Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. In the twenty-third Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the fifth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the eighth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the ninth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.78+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the seventeenth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.78+ atoms. In the nineteenth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the twenty-first O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded to four Co+2.78+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.78+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH28S4N7O16 by Materials Project

(KNH5O4)2(H2)6(NHO)2(HNO2)2(H2S)2(NH4SO)2(N2H3SO)2(NO)2(H2O)4H2O2(SO3H)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one aminohydroperoxide molecule, three hydrogen molecules, one hydrogen sulfide molecule, one hydroxylamine molecule, one hydroxylamine molecule, two water molecules, one water molecule, one KNH5O4 cluster, one N2H3SO cluster, one NH4SO cluster, and one SO3H cluster. In the KNH5O4 cluster, K1+ is bonded in a 2-coordinate geometry to one H1+ and one O2- atom. The K–H bond length is 2.41 Å. The K–O bond length is 2.64 Å. N+1.57+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (2.12 Å) N–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.75 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one K1+ and one H1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one N+1.57+, one H1+, and one O2- atom. The O–O bond length is 1.44 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.57+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. In the N2H3SO cluster, there are two inequivalent N+1.57+ sites. In the first N+1.57+ site, N+1.57+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.48 Å. In the second N+1.57+ site, N+1.57+ is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.55 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.42 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.57+ atom. S2- is bonded in a tetrahedral geometry to two N+1.57+, one H1+, and one O2- atom. The S–O bond length is 1.74 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the NH4SO cluster, N+1.57+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.57+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.57+ atom. S2- is bonded in a 3-coordinate geometry to one N+1.57+, one H1+, and one O2- atom. The S–O bond length is 1.65 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the SO3H cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S2- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.75 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The O–O bond length is 1.44 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2S by Materials Project

H2S is beta Np structured and crystallizes in the tetragonal P4_2 space group. The structure is zero-dimensional and consists of sixteen hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH4S2O5 by Materials Project

CdH4SO5S crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules and two CdH4SO5 ribbons oriented in the (0, 1, 0) direction. In each CdH4SO5 ribbon, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.44 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.48 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2S19F12 by Materials Project

(SbF6)2(S)19 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of seventy-six hydrogen sulfide molecules and eight SbF6 clusters. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2F5 by Materials Project

Li2Cu2F5 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.99–2.27 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.98–2.10 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.85 Å) and one longer (2.07 Å) Cu–F bond length. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–1.98 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Cu+1.50+ atom to form corner-sharing FLi3Cu trigonal pyramids. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one Cu+1.50+ atom. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cu+1.50+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu+1.50+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge11N11O5 by Materials Project

Ge11N11O5 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are seven inequivalent Ge+3.91+ sites. In the first Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and three O2- atoms to form GeN3O3 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There is two shorter (1.97 Å) and one longer (1.98 Å) Ge–N bond length. There are two shorter (1.95 Å) and one longer (2.14 Å) Ge–O bond lengths. In the second Ge+3.91+ site, Ge+3.91+ is bonded to three equivalent N3- and three equivalent O2- atoms to form GeN3O3 octahedra that share corners with three equivalent GeN3O tetrahedra and edges with six GeN3O3 octahedra. All Ge–N bond lengths are 2.01 Å. All Ge–O bond lengths are 1.96 Å. In the third Ge+3.91+ site, Ge+3.91+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. All Ge–N bond lengths are 1.91 Å. The Ge–O bond length is 1.93 Å. In the fourth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. All Ge–N bond lengths are 1.90 Å. In the fifth Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with five GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 2.01–2.04 Å. The Ge–O bond length is 1.95 Å. In the sixth Ge+3.91+ site, Ge+3.91+ is bonded to six N3- atoms to form GeN6 octahedra that share corners with six GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are three shorter (2.02 Å) and three longer (2.06 Å) Ge–N bond lengths. In the seventh Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is three shorter (1.94 Å) and one longer (1.95 Å) Ge–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second N3- site, N3- is bonded to four Ge+3.91+ atoms to form a mixture of distorted corner and edge-sharing NGe4 trigonal pyramids. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the fourth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the fifth N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted corner-sharing NGe4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ge+3.91+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge+3.91+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl11O17 by Materials Project

KAl11O17 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.15 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.91 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl10O16 by Materials Project

MgAl10O16 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is three shorter (1.94 Å) and one longer (1.99 Å) Mg–O bond length. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is three shorter (1.76 Å) and one longer (1.80 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.04 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is one shorter (1.82 Å) and three longer (1.86 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There is three shorter (1.86 Å) and three longer (1.96 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is three shorter (1.77 Å) and one longer (1.88 Å) Al–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 tetrahedra that share corners with two equivalent OMgAl3 tetrahedra, edges with two equivalent OMgAl3 tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg3Ti6O16 by Materials Project

Li2Mg3Ti6O16 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are one shorter (1.99 Å) and three longer (2.02 Å) Li–O bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Mg–O bond distances ranging from 1.97–1.99 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There is one shorter (1.98 Å) and three longer (1.99 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Mg–O bond distances ranging from 1.97–1.99 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with three OMgTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with three OMgTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with four OLiMgTi2 trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with eight OMgTi3 trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLiMgTi2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Ti11O24 by Materials Project

Na6Ti11O24 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Na–O bond distances ranging from 2.15–2.18 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Na–O bond distances ranging from 2.17–2.25 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (2.20 Å) and four longer (2.30 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are three shorter (2.16 Å) and one longer (2.18 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–73°. There are three shorter (2.16 Å) and one longer (2.18 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–72°. There are a spread of Na–O bond distances ranging from 2.18–2.23 Å. There are eight inequivalent Ti+3.82+ sites. In the first Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the second Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the third Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the fourth Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. In the fifth Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six NaO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.18 Å. In the sixth Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.13 Å. In the seventh Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.05 Å. In the eighth Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form ONaTi3 tetrahedra that share corners with eight ONaTi3 tetrahedra, corners with four ONa2Ti2 trigonal pyramids, and edges with two equivalent ONaTi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form distorted ONaTi3 tetrahedra that share corners with eight ONaTi3 tetrahedra, corners with four ONa2Ti2 trigonal pyramids, and edges with two ONaTi3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form distorted ONaTi3 tetrahedra that share corners with six ONaTi3 tetrahedra, corners with three ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded to two Na1+ and two Ti+3.82+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with four ONaTi3 tetrahedra, corners with eight ONa2Ti2 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two ONa2Ti2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Na1+ and two Ti+3.82+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with six ONaTi3 tetrahedra, corners with six ONa2Ti2 trigonal pyramids, and edges with three ONa2Ti2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Na1+ and two equivalent Ti+3.82+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with six ONaTi3 tetrahedra, corners with six ONa2Ti2 trigonal pyramids, and edges with three ONa2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.82+ atoms. In the tenth O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with six ONaTi3 tetrahedra, corners with six ONa2Ti2 trigonal pyramids, and edges with three ONa2Ti2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form distorted ONaTi3 tetrahedra that share corners with five ONaTi3 tetrahedra, corners with three ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form ONaTi3 tetrahedra that share corners with five ONaTi3 tetrahedra, corners with three ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four ONaTi3 tetrahedra, corners with eight ONa2Ti2 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two equivalent ONa2Ti2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Na1+ and two equivalent Ti+3.82+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with three ONaTi3 tetrahedra, corners with nine ONa2Ti2 trigonal pyramids, and edges with three ONa2Ti2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.82+ atoms. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form distorted ONaTi3 tetrahedra that share corners with nine ONaTi3 tetrahedra and corners with three ONa2Ti2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.82+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti6Zn3O16 by Materials Project

Li2Ti6Zn3O16 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There is one shorter (1.97 Å) and three longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Zn–O bond distances ranging from 1.98–2.00 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with three OTi3Zn trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with three OTi3Zn trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded to three Ti4+ and one Zn2+ atom to form distorted OTi3Zn trigonal pyramids that share corners with four OTi3Zn trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Ti4+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with four OLiTi2Zn trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with eight OTi3Zn trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded to three Ti4+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OTi3Zn trigonal pyramids. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Zn trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5O8 by Materials Project

Ti5O8 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Ti–O bond distances ranging from 1.94–2.16 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 2.01–2.11 Å. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the sixth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the seventh Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. In the eighth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ti–O bond distances ranging from 1.99–2.10 Å. In the ninth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Ti–O bond distances ranging from 1.96–2.10 Å. In the tenth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the eleventh Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the twelfth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the thirteenth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ti–O bond distances ranging from 2.01–2.10 Å. In the fourteenth Ti+3.20+ site, Ti+3.20+ 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 35–58°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifteenth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.20+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.20+ atoms. In the seventeenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.20+ atoms. In the twenty-first O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.20+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.20+ atoms. In the twenty-third O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2O3 by Materials Project

Al2O3 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.87 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.05 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the sixteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the seventeenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the eighteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. In the nineteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. In the twentieth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. In the twenty-first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the twenty-second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the twenty-third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. In the twenty-fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the twenty-fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the twenty-sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the twenty-seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. In the twenty-eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the twenty-ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the thirtieth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the thirty-first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the thirty-second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eleventh O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the nineteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-second O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-first O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fortieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the forty-second O2- site, O2- is bonded in

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti19O30 by Materials Project

Ti19O30 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Ti+3.16+ sites. In the first Ti+3.16+ site, Ti+3.16+ 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 31–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the second Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.15 Å. In the third Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ti–O bond distances ranging from 2.01–2.08 Å. In the fourth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.02 Å) and three longer (2.08 Å) Ti–O bond lengths. In the fifth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the sixth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ti–O bond distances ranging from 1.99–2.11 Å. In the seventh Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ti–O bond distances ranging from 1.99–2.09 Å. In the eighth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the ninth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the tenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the eleventh Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the twelfth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the thirteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 2.00–2.09 Å. In the fourteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the fifteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the sixteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the seventeenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the eighteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the nineteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are a spread of Ti–O bond distances ranging from 1.93–2.20 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.16+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.16+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.16+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.16+ atoms. In the twelfth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.16+ atoms. In the sixteenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.16+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.16+ atoms. In the twentieth O2- site, O2- is bonded to four Ti+3.16+ 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 rectangular see-saw-like geometry to four Ti+3.16+ atoms. In the twenty-second O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.16+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.16+ atoms. In the thirtieth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti11O18 by Materials Project

Ti11O18 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ti+3.27+ sites. In the first Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ti–O bond distances ranging from 1.94–2.10 Å. In the second Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Ti–O bond distances ranging from 1.93–2.20 Å. In the third Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.19 Å. In the fourth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the fifth Ti+3.27+ site, Ti+3.27+ 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 36–57°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the sixth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the seventh Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the eighth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the ninth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the tenth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the eleventh Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.14 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the sixth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the seventeenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms.

36 MATERIALS SCIENCE↗