Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “MIXTURES”

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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca9La5Cl33 by Materials Project

Ca9La5Cl33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.90–3.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.85–3.43 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.77–3.19 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.88–3.32 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.78–2.99 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 3.00–3.45 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.87–3.40 Å. In the eighth Ca2+ site, Ca2+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.77–3.02 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.86–3.24 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–3.22 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.81–3.12 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–3.01 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–3.03 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.85–2.96 Å. There are thirty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to two Ca2+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing ClCa2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ca2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the eleventh Cl1- site, Cl1- is bonded to two Ca2+ and two equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing ClCa2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing ClCa4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ca2+ and two La3+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form distorted ClCa4 tetrahedra that share corners with eight ClCa3La tetrahedra and edges with three ClCa4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of corner and edge-sharing ClCa3La tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form a mixture of distorted corner and edge-sharing ClCa4 tetrahedra. In the nineteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ca2+ and two La3+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form distorted ClCa3La tetrahedra that share corners with nine ClCa3La tetrahedra and edges with three ClCa4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form distorted ClCa3La tetrahedra that share corners with ten ClCa3La tetrahedra and edges with three ClCa4 tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the twenty-third Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Ca2+ and two La3+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ca2+ and two La3+ atoms. In the twenty-seventh Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form distorted ClCa3La tetrahedra that share corners with ten ClCa3La tetrahedra and edges with five ClCa2La2 tetrahedra. In the thirtieth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of corner and edge-sharing ClCa3La tetrahedra. In the thirty-first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent La3+ atoms. In the thirty-second Cl1- site, Cl1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing ClCa4 tetrahedra. In the thirty-third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9La5Cl33 by Materials Project

Sr9La5Cl33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.08–3.44 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.03–3.46 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.92–3.25 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.41 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.90–3.08 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.10–3.49 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.65 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.89–3.07 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.62 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.77–3.26 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.79–3.16 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.81–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.81–3.00 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–2.93 Å. There are thirty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to two Sr2+ and two La3+ atoms to form a mixture of edge and corner-sharing ClSr2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the eleventh Cl1- site, Cl1- is bonded to two Sr2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing ClSr2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sr2+ and two La3+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form distorted ClSr4 tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the nineteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Sr2+ and two La3+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form ClSr3La tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form ClSr3La tetrahedra that share corners with ten ClSr3La tetrahedra and edges with four ClSr4 tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form distorted ClSr3La tetrahedra that share corners with ten ClSr3La tetrahedra and edges with four ClSr4 tetrahedra. In the twenty-third Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the twenty-fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Sr2+ and two La3+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded to two Sr2+ and two La3+ atoms to form distorted ClSr2La2 tetrahedra that share corners with ten ClSr4 tetrahedra and edges with four ClSr3La tetrahedra. In the twenty-seventh Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form ClSr3La tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr2La2 tetrahedra. In the thirtieth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the thirty-first Cl1- site, Cl1- is bonded to two Sr2+ and two equivalent La3+ atoms to form distorted ClSr2La2 tetrahedra that share corners with ten ClSr3La tetrahedra and edges with four ClSr4 tetrahedra. In the thirty-second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the thirty-third Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form distorted ClSr3La tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5S8 by Materials Project

Cr5S8 is beta indium sulfide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–S bond distances ranging from 2.39–2.41 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are three shorter (2.38 Å) and three longer (2.42 Å) Cr–S bond lengths. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–S bond distances ranging from 2.29–2.48 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–S bond distances ranging from 2.30–2.46 Å. In the fifth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–S bond distances ranging from 2.30–2.47 Å. In the sixth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–S bond distances ranging from 2.32–2.40 Å. In the seventh Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.31–2.42 Å. In the eighth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–S bond distances ranging from 2.30–2.44 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the second S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the third S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Cr+3.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the sixth S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. In the seventh S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNi4O9 by Materials Project

CaNi4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.52 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. There are eight inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.94–2.06 Å. In the second Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.92–2.10 Å. In the third Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.92–2.08 Å. In the fourth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. In the fifth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.94–2.05 Å. In the sixth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.93–2.09 Å. In the seventh Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.93–2.07 Å. In the eighth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.92–2.08 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. The O–O bond length is 1.34 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. The O–O bond length is 1.34 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. The O–O bond length is 1.34 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. The O–O bond length is 1.34 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ni4+, and one O2- atom. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Ni4+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a see-saw-like geometry to one Ca2+ and three Ni4+ atoms. In the thirteenth O2- site, O2- is bonded in a see-saw-like geometry to one Ca2+ and three Ni4+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Ni4+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Ni4+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a see-saw-like geometry to one Ca2+ and three Ni4+ atoms. In the seventeenth O2- site, O2- is bonded in a see-saw-like geometry to one Ca2+ and three Ni4+ atoms. In the eighteenth O2- site, O2- is bonded to one Ca2+ and three Ni4+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are two shorter (1.94 Å) and four longer (2.08 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.18–2.70 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.22–2.63 Å. In the third Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.22–2.60 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.20–2.35 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form distorted edge-sharing OZn2Fe3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form distorted edge-sharing OZn2Fe3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Cr3O9 by Materials Project

Y2Cr3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.51 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.69 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.51 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.71 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.51 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.68 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.65 Å. In the eighth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.52 Å. There are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Cr–O bond distances ranging from 1.91–2.02 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of Cr–O bond distances ranging from 1.86–2.00 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of Cr–O bond distances ranging from 1.87–2.03 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Cr–O bond distances ranging from 1.85–2.01 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Cr–O bond distances ranging from 1.85–2.02 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Cr–O bond distances ranging from 1.84–2.03 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Cr–O bond distances ranging from 1.84–2.01 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of Cr–O bond distances ranging from 1.83–2.03 Å. In the twelfth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of Cr–O bond distances ranging from 1.83–2.03 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the third O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the seventh O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the eleventh O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the fourteenth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the sixteenth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the nineteenth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-first O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-fifth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd14Cl33 by Materials Project

Nd14Cl33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Nd+2.36+ sites. In the first Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.90–3.26 Å. In the second Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.93–3.31 Å. In the third Nd+2.36+ site, Nd+2.36+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.85–3.09 Å. In the fourth Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.94–3.34 Å. In the fifth Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.86–3.34 Å. In the sixth Nd+2.36+ site, Nd+2.36+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.85–3.01 Å. In the seventh Nd+2.36+ site, Nd+2.36+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.83–2.98 Å. In the eighth Nd+2.36+ site, Nd+2.36+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.82–3.11 Å. In the ninth Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.83–3.24 Å. In the tenth Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.90–3.25 Å. In the eleventh Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.97–3.22 Å. In the twelfth Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.84–3.32 Å. In the thirteenth Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.84–3.48 Å. In the fourteenth Nd+2.36+ site, Nd+2.36+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.83–3.05 Å. There are thirty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.36+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of corner and edge-sharing ClNd4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.36+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the ninth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Nd+2.36+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.36+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.36+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the fifteenth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of corner and edge-sharing ClNd4 tetrahedra. In the sixteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd+2.36+ atoms. In the seventeenth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of corner and edge-sharing ClNd4 tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Nd+2.36+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Nd+2.36+ atoms. In the twentieth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of corner and edge-sharing ClNd4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Nd+2.36+ atoms. In the twenty-third Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the twenty-fourth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.36+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the twenty-seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the twenty-eighth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the twenty-ninth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the thirtieth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd+2.36+ atoms. In the thirty-first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the thirty-second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Nd+2.36+ atoms. In the thirty-third Cl1- site, Cl1- is bonded in a distorted water-like geometry to three Nd+2.36+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.15–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.08–2.44 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Li–O bond distances ranging from 2.02–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Li–O bond distances ranging from 2.02–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Li–O bond distances ranging from 2.09–2.15 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.94–2.20 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are four shorter (2.00 Å) and two longer (2.10 Å) Co–O bond lengths. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There is two shorter (1.80 Å) and four longer (1.94 Å) Co–O bond length. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 2.01–2.10 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 2.02–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of distorted corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of distorted corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti7O15 by Materials Project

Na2Ti7O15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.46 Å) and two longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.58–3.01 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.52 Å) and two longer (2.66 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–3.03 Å. There are fourteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.75–2.30 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.38 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.31 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.33 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–31°. There are a spread of Ti–O bond distances ranging from 1.80–2.25 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.78–2.27 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.79–2.26 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.83–2.28 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Ti–O bond distances ranging from 1.83–2.24 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–27°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with two equivalent ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two equivalent OTi4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent ONa2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent ONa2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form ONa2Ti2 tetrahedra that share corners with four ONa2Ti2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the thirtieth O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form ONa2Ti2 tetrahedra that share corners with four ONa2Ti2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb24Ge7Te48 by Materials Project

(Nb3GeTe6)4(Nb4GeTe8)3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Nb3GeTe6 sheets oriented in the (0, 1, 0) direction and two Nb4GeTe8 sheets oriented in the (0, 1, 0) direction. In each Nb3GeTe6 sheet, there are six inequivalent Nb+2.83+ sites. In the first Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.84–2.96 Å. In the second Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.78–2.98 Å. In the third Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.96 Å. In the fourth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.79–2.98 Å. In the fifth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.82–2.92 Å. In the sixth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.92 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.81–2.87 Å. In the second Ge4+ site, Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.86 Å) Ge–Te bond lengths. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In each Nb4GeTe8 sheet, there are twelve inequivalent Nb+2.83+ sites. In the first Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.82–2.86 Å. In the second Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.93 Å. In the third Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.76–3.00 Å. In the fourth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.78–2.97 Å. In the fifth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.91 Å. In the sixth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.80–3.00 Å. In the seventh Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.90 Å. In the eighth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.91 Å. In the ninth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.89 Å. In the tenth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.84–2.98 Å. In the eleventh Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.98 Å. In the twelfth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.85–2.96 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.87 Å) Ge–Te bond lengths. In the second Ge4+ site, Ge4+ is bonded in a distorted square co-planar geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.90 Å) Ge–Te bond lengths. In the third Ge4+ site, Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.80 Å) and two longer (2.84 Å) Ge–Te bond lengths. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the eleventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb5F8 by Materials Project

Pb5F8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.41–2.60 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four F atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Pb–F bond lengths. In the third Pb site, Pb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Pb–F bond distances ranging from 2.43–2.56 Å. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.41–2.59 Å. In the fifth Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.33–2.72 Å. In the sixth Pb site, Pb is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Pb–F bond distances ranging from 2.44–2.65 Å. In the seventh Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.63 Å. In the eighth Pb site, Pb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.72 Å. In the ninth Pb site, Pb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.77 Å. In the tenth Pb site, Pb is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.70 Å. There are sixteen inequivalent F sites. In the first F site, F is bonded to four Pb atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the second F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the sixth F site, F is bonded in a trigonal non-coplanar geometry to three Pb atoms. In the seventh F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the eighth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the ninth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the tenth F site, F is bonded to four Pb atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the eleventh F site, F is bonded in a distorted trigonal non-coplanar geometry to three Pb atoms. In the twelfth F site, F is bonded to four Pb atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the thirteenth F site, F is bonded in a distorted water-like geometry to two Pb atoms. In the fourteenth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifteenth F site, F is bonded in a bent 120 degrees geometry to two Pb atoms. In the sixteenth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 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 2.09–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Mn–O bond distances ranging from 1.82–2.12 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.79–2.20 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 1.90–2.09 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.99–2.10 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.98–2.10 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.99–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the third O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the ninth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the tenth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form a mixture of corner and edge-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the eleventh O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the twelfth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg11Cu2O13 by Materials Project

Mg11Cu2O13 is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.09 Å) and four longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.12 Å) and two longer (2.13 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.12 Å) and four longer (2.13 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.09 Å) and four longer (2.13 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.12 Å) and three longer (2.13 Å) Mg–O bond lengths. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 2.13–2.17 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 2.13–2.15 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Cu2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Cu2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Cu2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form OMg4Cu2 octahedra that share corners with six OMg4Cu2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.15–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Li–O bond distances ranging from 2.09–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.13 Å) and two longer (2.18 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.02–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.12–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 2.01–2.10 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 2.00–2.08 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Co–O bond distances ranging from 1.80–1.95 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 2.02–2.08 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 2.02–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of distorted edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na14(WO3)19 by Materials Project

Na14(WO3)19 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.79 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) Na–O bond lengths. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. All Na–O bond lengths are 2.79 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.79 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.83 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) Na–O bond lengths. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.80 Å. There are eleven inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. In the third W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.95 Å) and four longer (1.97 Å) W–O bond length. In the fourth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.97–2.07 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.04 Å) W–O bond lengths. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.97 Å) W–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two W atoms. In the seventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded in a linear geometry to two W atoms. In the ninth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the seventeenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the nineteenth O site, O is bonded to four equivalent Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twentieth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4TiFe33 by Materials Project

Sm4TiFe33 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to one Ti and eighteen Fe atoms. The Sm–Ti bond length is 3.17 Å. There are a spread of Sm–Fe bond distances ranging from 3.02–3.35 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.02–3.29 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.28 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.29 Å. Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.38–2.79 Å. There are twenty-one inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the third Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the sixth Fe site, Fe is bonded to three Sm, one Ti, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeSm3TiFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the seventh Fe site, Fe is bonded to three Sm, one Ti, and eight Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3TiFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the ninth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.59 Å. In the tenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of edge, corner, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the eleventh Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of edge, corner, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the twelfth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.76 Å. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.82 Å. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are one shorter (2.51 Å) and two longer (2.77 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Fe atoms. There are one shorter (2.55 Å) and one longer (2.79 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Fe atoms. There are one shorter (2.54 Å) and one longer (2.82 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are one shorter (2.51 Å) and two longer (2.76 Å) Fe–Fe bond lengths. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. In the twenty-first Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Ti, and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm 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 corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.13–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.13–2.25 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are four shorter (2.08 Å) and two longer (2.20 Å) Li–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.97–2.11 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 2.01–2.10 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.99–2.14 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 2.01–2.11 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the third O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.02–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.07–2.30 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.02–2.23 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 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 2.11–2.27 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.89–2.14 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.97–2.08 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.92–2.08 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.85–2.15 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.91–2.13 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the fifth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the ninth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the thirteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗