Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “five”

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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiV2OF5 by Materials Project

LiV2OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six VOF5 octahedra and edges with three VOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 2.01–2.09 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six VOF5 octahedra and edges with three VOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. The Li–O bond length is 2.06 Å. There are a spread of Li–F bond distances ranging from 2.01–2.07 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six VOF5 octahedra and edges with three VOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 2.03–2.07 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four LiOF5 octahedra, corners with six VOF5 octahedra, and an edgeedge with one LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 2.02–2.11 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with two equivalent LiOF5 octahedra, corners with six VOF5 octahedra, and edges with two LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 2.03–2.06 Å. In the third V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four LiOF5 octahedra, corners with six VOF5 octahedra, and an edgeedge with one LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 2.02–2.10 Å. In the fourth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with two equivalent LiOF5 octahedra, corners with six VOF5 octahedra, and edges with two LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 2.02–2.08 Å. In the fifth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with two equivalent LiOF5 octahedra, corners with six VOF5 octahedra, and edges with two LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 2.00–2.11 Å. In the sixth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four LiOF5 octahedra, corners with six VOF5 octahedra, and an edgeedge with one LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. The V–O bond length is 1.86 Å. There are two shorter (2.04 Å) and three longer (2.06 Å) V–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa5Ti8O24 by Materials Project

LiLa5Ti8O24 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.54 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with seven LaO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.82 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with seven LaO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.61–2.80 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.78 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with two LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.84 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.76 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ti–O bond distances ranging from 1.89–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Ti–O bond distances ranging from 1.89–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2V7O18 by Materials Project

Li4Ti2V7O18 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–77°. There are a spread of Li–O bond distances ranging from 2.11–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.81 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.86 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–77°. There are a spread of Li–O bond distances ranging from 2.10–2.40 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–77°. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.81 Å. In the seventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.54 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–76°. There are a spread of Li–O bond distances ranging from 2.10–2.36 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.91–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. There are fourteen inequivalent V+3.43+ sites. In the first V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six VO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the second V+3.43+ site, V+3.43+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of V–O bond distances ranging from 1.97–2.03 Å. In the third V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.99–2.05 Å. In the fourth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. In the fifth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. In the sixth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.98–2.06 Å. In the seventh V+3.43+ site, V+3.43+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of V–O bond distances ranging from 1.98–2.02 Å. In the eighth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six VO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the ninth V+3.43+ site, V+3.43+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–64°. There is one shorter (1.97 Å) and four longer (2.01 Å) V–O bond length. In the tenth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.99–2.06 Å. In the eleventh V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the twelfth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.00 Å. In the thirteenth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 2.00–2.06 Å. In the fourteenth V+3.43+ site, V+3.43+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of V–O bond distances ranging from 1.98–2.02 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.43+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.43+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+3.43+ atom to form distorted edge-sharing OLi2Ti2V trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V+3.43+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three V+3.43+ atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent V+3.43+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and two equivalent V+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and two equivalent V+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent V+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.43+ atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V+3.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+3.43+ atom to form distorted edge-sharing OLi2Ti2V trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.43+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.43+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the twenty-second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+3.43+ atom to form distorted edge-sharing OLi2Ti2V trigonal bipyramids. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three V+3.43+ atoms. In the twenty-fifth O2- si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiV8O18 by Materials Project

Li4TiV8O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–75°. There are a spread of Li–O bond distances ranging from 2.13–2.21 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.60 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.61 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–75°. There are a spread of Li–O bond distances ranging from 2.11–2.33 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.61 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.58 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.42 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with four VO6 octahedra, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–73°. There are a spread of Li–O bond distances ranging from 2.08–2.39 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. There are sixteen inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO5 trigonal bipyramids, edges with six VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 1.85–2.09 Å. In the third V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of V–O bond distances ranging from 1.97–2.04 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.98–2.07 Å. In the fifth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.05 Å. In the sixth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–1.99 Å. In the seventh V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 1.84–2.03 Å. In the eighth V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of V–O bond distances ranging from 1.99–2.04 Å. In the ninth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.89–2.12 Å. In the tenth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six VO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.84–2.03 Å. In the eleventh V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of V–O bond distances ranging from 1.95–2.06 Å. In the twelfth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.98–2.07 Å. In the thirteenth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the fourteenth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.05 Å. In the fifteenth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 2.01–2.05 Å. In the sixteenth V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of V–O bond distances ranging from 1.97–2.03 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share corners with four OLiV3 trigonal pyramids and edges with two equivalent OLi2V3 square pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three V+3.50+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three V+3.50+ atoms to form distorted OLiV3 trigonal pyramids that share corners with four OLi2V3 trigonal bipyramids and corners with two equivalent OLiV3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent V+3.50+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three V+3.50+ atoms to form distorted OLiV3 trigonal pyramids that share corners with two equivalent OLi2V3 square pyramids, corners with two equivalent OLiV3 trigonal pyramids, and edges with two equivalent OLi2V3 square pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent V+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.50+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi2V3 square pyramids, edges with three OLi2V3 square pyramids, and edges with two equivalent OLiV3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three V+3.50+ atoms to form distorted OLiV3 trigonal pyramids that share corners with two equivalent OLi2V3 square pyramids, corners with two equivalent OLi2Ti2V trigonal bipyramids, and corners with two equivalent OLiV3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form distorted OLi2V3 trigonal bipyramids that share corners with two equivalent OLiV3 trigonal pyramids and edges with two equivalent OLi2V3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent V+3.50+ atoms. In the twenty-second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+3.50+ atom to form distorted OLi2Ti2V trigonal bipyramids that share corners with two equivalent OLi2V3 trigonal bipyramids, corners with two equivalent OLiV3 trigonal pyramids, and edges with three OLi2Ti2V tr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10FeNi9O20 by Materials Project

Li10FeNi9O20 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.07–2.14 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. There are five inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ni–O bond distances ranging from 2.02–2.07 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ni–O bond distances ranging from 1.99–2.05 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Ni–O bond distances ranging from 1.90–2.03 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ni–O bond distances ranging from 1.89–2.08 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 1.89–1.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+, one Fe3+, and two Ni3+ atoms to form a mixture of corner and edge-sharing OLi3FeNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Ni3+ atoms to form a mixture of corner and edge-sharing OLi3FeNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to three Li1+, one Fe3+, and two Ni3+ atoms to form a mixture of corner and edge-sharing OLi3FeNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MgNi7O16 by Materials Project

Li6MgNi7O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five NiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.02–2.25 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. There are four inequivalent Ni+3.43+ sites. In the first Ni+3.43+ site, Ni+3.43+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.89–1.91 Å. In the second Ni+3.43+ site, Ni+3.43+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.08 Å. In the third Ni+3.43+ site, Ni+3.43+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.88–2.10 Å. In the fourth Ni+3.43+ site, Ni+3.43+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mg2+, and two equivalent Ni+3.43+ atoms to form OLi3MgNi2 octahedra that share corners with two OLi3MgNi2 octahedra, corners with four OLi2MgNi2 square pyramids, edges with six OLi3MgNi2 octahedra, and edges with six OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.43+ atoms to form OLi3MgNi2 octahedra that share corners with two OLi3MgNi2 octahedra, corners with four OLi2MgNi2 square pyramids, edges with five OLi3MgNi2 octahedra, and edges with seven OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.43+ atoms to form OLi2MgNi2 square pyramids that share corners with two OLi3MgNi2 octahedra, corners with seven OLi2MgNi2 square pyramids, edges with six OLi3MgNi2 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.43+ atoms to form OLi2Ni3 square pyramids that share corners with two OLi3MgNi2 octahedra, corners with seven OLi2MgNi2 square pyramids, edges with four OLi3MgNi2 octahedra, and edges with four OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.43+ atoms to form OLi2Ni3 square pyramids that share corners with two OLi3MgNi2 octahedra, corners with seven OLi2MgNi2 square pyramids, edges with two OLi3MgNi2 octahedra, and edges with six OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 6–11°. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.43+ atoms to form OLi2Ni3 square pyramids that share a cornercorner with one OLi3MgNi2 octahedra, corners with eight OLi2MgNi2 square pyramids, and edges with eight OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the seventh O2- site, O2- is bonded to two Li1+ and three Ni+3.43+ atoms to form OLi2Ni3 square pyramids that share a cornercorner with one OLi3MgNi2 octahedra, corners with eight OLi2MgNi2 square pyramids, an edgeedge with one OLi3MgNi2 octahedra, and edges with seven OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.43+ atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3CrO8 by Materials Project

Li2V3CrO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Li–O bond distances ranging from 2.15–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are two shorter (2.13 Å) and four longer (2.24 Å) Li–O bond lengths. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of V–O bond distances ranging from 2.02–2.07 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three VO6 octahedra, and edges with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of V–O bond distances ranging from 1.91–2.09 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Cr–O bond distances ranging from 2.01–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V4+, and two equivalent Cr2+ atoms to form OLi2VCr2 square pyramids that share corners with two equivalent OLi2VCr2 square pyramids, corners with three OLiV2Cr trigonal pyramids, edges with five OLi2V2Cr square pyramids, and edges with two equivalent OLiV2Cr trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr2+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three V4+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi2V3 square pyramids, corners with five OLiV2Cr trigonal pyramids, edges with five OLi2V3 square pyramids, and an edgeedge with one OLiV2Cr trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, two equivalent V4+, and one Cr2+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi2V2Cr square pyramids, corners with four OLiV2Cr trigonal pyramids, edges with five OLi2V2Cr square pyramids, and an edgeedge with one OLiV2Cr trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+, two V4+, and one Cr2+ atom to form OLiV2Cr trigonal pyramids that share corners with seven OLi2VCr2 square pyramids, a cornercorner with one OLiV2Cr trigonal pyramid, edges with three OLi2V2Cr square pyramids, and an edgeedge with one OLiV2Cr trigonal pyramid. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three V4+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi2V3 square pyramids, corners with two OLiV2Cr trigonal pyramids, edges with five OLi2V3 square pyramids, and edges with two equivalent OLiV2Cr trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two V4+, and one Cr2+ atom to form distorted OLiV2Cr trigonal pyramids that share corners with seven OLi2VCr2 square pyramids, edges with three OLi2V3 square pyramids, and an edgeedge with one OLiV2Cr trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3CrO8 by Materials Project

Li4V3CrO8 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.16–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CrO6 octahedra, corners with four VO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 2.18–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CrO6 octahedra, corners with four VO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.15–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.16–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CrO6 octahedra, corners with four VO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Li–O bond distances ranging from 2.16–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.15–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CrO6 octahedra, corners with four VO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.17–2.21 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.05–2.07 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. All V–O bond lengths are 2.06 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.05–2.08 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of V–O bond distances ranging from 2.05–2.07 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.05–2.08 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are one shorter (2.03 Å) and five longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Cr–O bond distances ranging from 2.03–2.05 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixteenth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5CoO12 by Materials Project

Li4Mn5CoO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.16 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.16 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.18 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Co trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Co trigonal bipyramids. In the third O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with five OLi2Mn3 trigonal bipyramids and edges with five OLi2Mn2Co trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with five OLi2Mn2Co trigonal bipyramids and edges with five OLi2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form OLi2Mn3 trigonal bipyramids that share corners with five OLi2Mn3 trigonal bipyramids and edges with five OLi2Mn2Co trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.20+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with five OLi2Mn2Co trigonal bipyramids and edges with five OLi2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Co trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.20+ and one Co4+ atom. In the tenth O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Co trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.20+ and one Co4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Te2O9 by Materials Project

Li6Te2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four TeO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–65°. There are a spread of Li–O bond distances ranging from 1.88–2.26 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.18 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one TeO6 octahedra, corners with two LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent TeO6 octahedra, edges with two LiO5 square pyramids, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with two LiO5 trigonal bipyramids, edges with three TeO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two LiO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with three TeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with two LiO5 trigonal bipyramids, edges with three TeO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with three TeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.51 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–1.91 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.21 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.14 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share a cornercorner with one TeO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with two LiO5 square pyramids, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Te–O bond distances ranging from 1.86–2.19 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, edges with two LiO5 square pyramids, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Te–O bond distances ranging from 1.88–2.49 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share an edgeedge with one TeO6 octahedra, edges with two LiO5 square pyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.87–2.05 Å. In the fourth Te6+ site, Te6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.05 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Te6+ atom. In the second O2- site, O2- is bonded to four Li1+ and one Te6+ atom to form distorted OLi4Te trigonal bipyramids that share a cornercorner with one OLi3Te tetrahedra, edges with three equivalent OLi4Te square pyramids, and an edgeedge with one OLi4Te trigonal bipyramid. In the third O2- site, O2- is bonded to four Li1+ and one Te6+ atom to form distorted OLi4Te square pyramids that share a cornercorner with one OLi3Te tetrahedra, an edgeedge with one OLi4Te square pyramid, and edges with three equivalent OLi4Te trigonal bipyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and one Te6+ atom to form OLi3Te tetrahedra that share corners with three OLi4Te square pyramids, a cornercorner with one OLi4Te trigonal bipyramid, and corners with two equivalent OLi2Te2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to three Li1+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Te6+ atom. In the ninth O2- site, O2- is bonded to three Li1+ and two Te6+ atoms to form distorted OLi3Te2 square pyramids that share corners with three OLi3Te2 square pyramids, a cornercorner with one OLi3Te tetrahedra, edges with two OLi3Te2 square pyramids, and edges with two OLi3Te trigonal pyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and two Te6+ atoms to form distorted OLi3Te2 square pyramids that share corners with three OLi3Te2 square pyramids, a cornercorner with one OLi3Te tetrahedra, edges with two OLi3Te2 square pyramids, and edges with two OLi3Te trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Li1+ and one Te6+ atom to form distorted OLi3Te trigonal pyramids that share corners with two OLi4Te square pyramids, a cornercorner with one OLi2Te2 trigonal pyramid, and edges with two OLi3Te2 square pyramids. In the thirteenth O2- site, O2- is bonded in a see-saw-like geometry to three Li1+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+ and two Te6+ atoms to form distorted OLi2Te2 trigonal pyramids that share corners with two OLi4Te square pyramids, corners with two equivalent OLi3Te tetrahedra, a cornercorner with one OLi3Te trigonal pyramid, and edges with two OLi3Te2 square pyramids. In the fifteenth O2- site, O2- is bonded to four Li1+ and one Te6+ atom to form distorted OLi4Te square pyramids that share corners with two equivalent OLi3Te2 square pyramids, corners with two OLi3Te trigonal pyramids, and edges with five OLi4Te square pyramids. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Te6+ atom. In the seventeenth O2- site, O2- is bonded to four Li1+ and one Te6+ atom to form distorted OLi4Te square pyramids that share corners with two equivalent OLi3Te2 square pyramids, corners with two OLi3Te trigonal pyramids, and edges with five OLi4Te square pyramids. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Co5CuO12 by Materials Project

Li4Co5CuO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. There are five inequivalent Co+3.60+ sites. In the first Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the second Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent CuO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the third Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent CuO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the fourth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the fifth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with six CoO6 octahedra. There is two shorter (1.90 Å) and four longer (2.00 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Co+3.60+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2Co2Cu trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, two Co+3.60+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2Co2Cu trigonal bipyramids. In the third O2- site, O2- is bonded to two Li1+ and three Co+3.60+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with five OLi2Co3 trigonal bipyramids and edges with five OLi2Co2Cu trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Co+3.60+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with five OLi2Co2Cu trigonal bipyramids and edges with five OLi2Co3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Co+3.60+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with five OLi2Co3 trigonal bipyramids and edges with five OLi2Co2Cu trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.60+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Co+3.60+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with five OLi2Co2Cu trigonal bipyramids and edges with five OLi2Co3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+, two Co+3.60+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2Co2Cu trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.60+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded to two Li1+, two Co+3.60+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2Co2Cu trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.60+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sn–N bond distances ranging from 2.11–2.23 Å. There are one shorter (2.15 Å) and one longer (2.34 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.15–2.19 Å. There are one shorter (2.23 Å) and one longer (2.25 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sn–N bond distances ranging from 2.09–2.19 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Sn–N bond distances ranging from 2.18–2.24 Å. There are one shorter (2.13 Å) and one longer (2.30 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.11–2.19 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.27 Å. In the sixth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–N bond distances ranging from 2.11–2.22 Å. There are one shorter (2.32 Å) and one longer (2.36 Å) Sn–O bond lengths. In the seventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Sn–N bond distances ranging from 2.14–2.21 Å. There are one shorter (2.23 Å) and one longer (2.36 Å) Sn–O bond lengths. In the eighth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Sn–N bond distances ranging from 2.16–2.20 Å. There are one shorter (2.21 Å) and one longer (2.28 Å) Sn–O bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.25 Å) and one longer (2.29 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sn–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.16 Å) and one longer (2.32 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Sn–N bond distances ranging from 2.09–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.26 Å. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.24 Å. The Sn–O bond length is 2.37 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Sn–N bond distances ranging from 2.16–2.21 Å. There are one shorter (2.14 Å) and one longer (2.32 Å) Sn–O bond lengths. In the fourteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Sn–N bond distances ranging from 2.12–2.24 Å. The Sn–O bond length is 2.37 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are two shorter (2.17 Å) and one longer (2.19 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.11–2.27 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Sn–N bond distances ranging from 2.11–2.24 Å. The Sn–O bond length is 2.42 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with five NSn4 trigonal pyramids, and edges with four OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with four OSn4 trigonal pyramids, corners with five NSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with five NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with four OSn4 trigonal pyramids, corners with five NSn4 trigonal pyramids, and edges with three NSn4 tetrahedra. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the third O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with four OSn4 trigonal pyramids, corners with five NSn4 trigonal pyramids, and edges with four NSn4 tetrahedra. In the fourth O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahed

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn5Fe3(BO3)8 by Materials Project

Li8Mn5Fe3(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three equivalent FeO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.33 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.31 Å. In the fifth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.31 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.28 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.29 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn5Fe3(BO3)8 by Materials Project

Li8Mn5Fe3(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 trigonal bipyramids, corners with two equivalent FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.42 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.44 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.43 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.42 Å. In the fifth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.40 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.41 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.41 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.41 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the nineteenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnFe5(BO3)6 by Materials Project

Li6MnFe5(BO3)6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with six FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with six FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with six FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.20 Å. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.17 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.17 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.17 Å. In the seventh Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.17 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLiMnFeB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLiMnFeB tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the sixteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn5Fe3(BO3)8 by Materials Project

Li8Mn5Fe3(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.43 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.44 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.44 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.41 Å. In the fifth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.43 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.41 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.40 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.39 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.39–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the tenth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn3Fe5(BO3)8 by Materials Project

Li8Mn3Fe5(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 trigonal bipyramids, corners with two equivalent FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.43 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.41 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.40 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.48 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.43 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.45 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.47 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.39 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the nineteenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14LiY7(Cu10O21)2 by Materials Project

LiBa14Y7(Cu10O21)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. There are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.98 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the sixth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the seventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the eighth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the ninth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the tenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. In the eleventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the thirteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. In the fourteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. In the fifth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. In the sixth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. In the seventh Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. There are twenty inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the fourth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fifth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.65 Å. In the sixth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.65 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. In the eighth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.97 Å. In the eleventh Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.66 Å. In the twelfth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.66 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fourteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fifteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the sixteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.64 Å. In the seventeenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. In the eighteenth Cu site, Cu is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.58 Å. In the nineteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.64 Å. In the twentieth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.97 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the second O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra and faces with two OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. In the third O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the fourth O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the sixth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eleventh O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the twelfth O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fifteenth O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the sixteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the eighteenth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the nineteenth O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra and faces with two OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the twentieth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-second O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the twenty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirtieth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the thirty-first O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra, an edgeedge with one OBa2Y2Cu2 octahedra, and a faceface with one OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-third O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra, an edgeedge with one OBa2Y2Cu2 octahedra, and a faceface with one OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-sixth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the thirty-seventh O site, O is bonded to one Li, four Ba, and one Cu atom to form distorted corner-sharing OBa4LiCu octahedra. The corner-sharing octahedral tilt angles are 53°. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fortieth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms.

36 MATERIALS SCIENCE↗