Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “sulfide”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiV3CrO8 by Materials Project

LiV3CrO8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with two VO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Li–O bond distances ranging from 2.18–2.29 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of V–O bond distances ranging from 1.80–2.08 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of V–O bond distances ranging from 1.87–2.06 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three VO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of V–O bond distances ranging from 1.91–2.09 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three VO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of V–O bond distances ranging from 1.83–2.11 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with five VO6 octahedra. There are a spread of V–O bond distances ranging from 1.82–2.05 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with five VO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V4+, and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal pyramidal geometry to one Li1+ and three V4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two V4+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one Cr3+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V4+, and two Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn4O8 by Materials Project

LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.08 Å) and four longer (2.25 Å) Li–O bond lengths. There are three inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (1.98 Å) and two longer (2.21 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScMn2O5 by Materials Project

ScMn2O5 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.02–2.21 Å. Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Sc3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded to one Sc3+ and three equivalent Mn+3.50+ atoms to form a mixture of edge and corner-sharing OScMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Mn+3.50+ atoms to form distorted OSc2Mn2 trigonal pyramids that share corners with four OSc2Mn2 trigonal pyramids and edges with four equivalent OScMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3O7 by Materials Project

Li2Mn3O7 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Li–O bond distances ranging from 2.03–2.41 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mn–O bond distances ranging from 1.86–2.01 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn4+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Mn4+ atoms to form OLi2Mn3 square pyramids that share corners with four OLi2Mn2 tetrahedra, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLi2Mn2 tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form OLi2Mn2 tetrahedra that share corners with two equivalent OLi2Mn3 square pyramids, corners with three equivalent OLi2Mn2 tetrahedra, and an edgeedge with one OLi2Mn3 square pyramid. In the seventh O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent OLi2Mn3 square pyramids, corners with three equivalent OLi2Mn2 tetrahedra, and an edgeedge with one OLi2Mn3 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CrH8SO7 by Materials Project

Li4CrH8O7S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Li4CrH8O7 framework. In the Li4CrH8O7 framework, there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the fourth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.13 Å. There are a spread of Li–O bond distances ranging from 1.99–2.42 Å. Cr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+, one Cr4+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Cr4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cr4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cr4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cr4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Li1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+, one Cr4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr10Fe5O24 by Materials Project

Cr10Fe5O24 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Cr+3.30+ sites. In the first Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.09 Å. In the second Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.09 Å. In the third Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.09 Å. In the fourth Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.10 Å. In the fifth Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.11 Å. In the sixth Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.09 Å. In the seventh Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra, edges with three CrO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.09 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is two shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with eleven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr+3.30+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr+3.30+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the eighth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form distorted OCr3Fe trigonal pyramids that share corners with three OCr2Fe2 trigonal pyramids and edges with three OCr3Fe trigonal pyramids. In the ninth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the tenth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr+3.30+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr+3.30+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the sixteenth O2- site, O2- is bonded to two equivalent Cr+3.30+ and two Fe3+ atoms to form distorted OCr2Fe2 trigonal pyramids that share corners with three OCr3Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two equivalent Cr+3.30+ and two Fe3+ atoms to form distorted OCr2Fe2 trigonal pyramids that share corners with three OCr3Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Cr+3.30+ and three Fe3+ atoms to form distorted OCrFe3 trigonal pyramids that share corners with three OCr3Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Co7O16 by Materials Project

Li4Co7O16 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. There are fourteen inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.92 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.91 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.94 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.94 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.91 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.92 Å. In the seventh Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.78–1.94 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.78–1.95 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. In the twelfth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.78–1.95 Å. In the thirteenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.78–1.94 Å. In the fourteenth Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Co4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Co4+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Co4+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with four OLi2Co2 trigonal pyramids, and edges with three OLi2Co2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Co4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co4+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Co4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Co4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co4+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Co4+ atoms to form distorted OLi2Co2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with three OLi2Co2 trigonal pyramids, and edges with three OLiCo3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co4+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with four OLi2Co2 trigonal pyramids, and edges with three OLi2Co2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Co4+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Co4+ atoms. In the seventeenth O2- site, O2- is bonded to two Li1+ and two Co4+ atoms to form distorted OLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with seven OLiCo3 trigonal pyramids, and edges with three OLi2Co2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Li1+ and two Co4+ atoms to form distorted OLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with seven OLi2Co2 trigonal pyramids, and edges with three OLi2Co2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Co4+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra and corners with six OLi2Co2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Co4+ atoms. In the twenty-first O2- site, O2- is bonded to two Li1+ and two Co4+ atoms to form distorted OLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with eight OLiCo3 trigonal pyramids, and edges with two OCo4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Co4+ atoms to form distorted OCo4 trigonal pyramids that share corners with five OLiCo3 trigonal pyramids and edges with two OLi2Co2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Li1+ and two Co4+ atoms to form distorted OLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with eight OLi2Co2 trigonal pyramids, and edges with two OCo4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the twenty-sixth O2- site, O2- is bonded to two Li1+ and two Co4+ atoms to form distorted OLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with eight OLiCo3 trigonal pyramids, and edges with two OLi2Co2 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to four Co4+ atoms to form distorted OCo4 trigonal pyramids that share corners with five OLiCo3 trigonal pyramids and edges with two OLi2Co2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to two Li1+ and two Co4+ atoms to form distorted OLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with eight OLi2Co2 trigonal pyramids, and edges with two OCo4 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Co4+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Co4+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra and corners with six OLi2Co2 trigonal pyramids. In the thirty-first O2- site, O2- is bonded to two Li1+ and two Co4+ atoms to form distorted OLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with seven OLi2Co2 trigonal pyramids,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Zn3(Ge3O8)2 by Materials Project

Li2Zn3(Ge3O8)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, and edges with six GeO6 octahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There is one shorter (1.94 Å) and three longer (1.99 Å) Li–O bond length. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.86–2.04 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.85–2.03 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.85–2.02 Å. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.83–2.04 Å. In the fifth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.85–2.01 Å. In the sixth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.86–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge4+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with four OLiZnGe2 trigonal pyramids and edges with three OLi2Ge2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three Ge4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded to one Zn2+ and three Ge4+ atoms to form distorted OZnGe3 trigonal pyramids that share a cornercorner with one OZnGe3 tetrahedra, corners with three OLiZnGe2 trigonal pyramids, and edges with three OLi2Ge2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Zn2+ and three Ge4+ atoms to form distorted OZnGe3 tetrahedra that share corners with six OLi2Ge2 trigonal pyramids and edges with three OLiZnGe2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge4+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with eight OLi2Ge2 trigonal pyramids, an edgeedge with one OZnGe3 tetrahedra, and edges with two OLiZnGe2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Li1+ and two Ge4+ atoms to form distorted OLi2Ge2 trigonal pyramids that share a cornercorner with one OZnGe3 tetrahedra, corners with seven OLiZnGe2 trigonal pyramids, and edges with three OLi2Ge2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Ge4+ atoms to form distorted OLi2Ge2 trigonal pyramids that share a cornercorner with one OZnGe3 tetrahedra, corners with seven OLiZnGe2 trigonal pyramids, and edges with three OLi2Ge2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge4+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with eight OLiZnGe2 trigonal pyramids, an edgeedge with one OZnGe3 tetrahedra, and edges with two OLiZnGe2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ge4+ atoms to form distorted OLiGe3 trigonal pyramids that share corners with two equivalent OZnGe3 tetrahedra and corners with six OLiZnGe2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge4+ atoms to form distorted OLiZnGe2 trigonal pyramids that share a cornercorner with one OZnGe3 tetrahedra, corners with five OLi2Ge2 trigonal pyramids, an edgeedge with one OZnGe3 tetrahedra, and edges with two OLiZnGe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(CoO2)4 by Materials Project

Mn(CoO2)4 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with eight CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. There are four inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Co–O bond distances ranging from 2.04–2.16 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are two shorter (2.02 Å) and four longer (2.05 Å) Co–O bond lengths. In the third Co+2.25+ site, Co+2.25+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MnO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the fourth Co+2.25+ site, Co+2.25+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MnO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.91 Å) and four longer (1.92 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn7+ and two Co+2.25+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn7+ and three Co+2.25+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn7+ and three Co+2.25+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2N2O by Materials Project

Ge2N2O is beta indium sulfide-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four equivalent GeN4 tetrahedra and edges with six GeN4O2 octahedra. All Ge–N bond lengths are 2.01 Å. Both Ge–O bond lengths are 1.92 Å. In the second Ge4+ site, Ge4+ is bonded to four N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four equivalent GeN4 tetrahedra and edges with six GeN4O2 octahedra. There are three shorter (2.01 Å) and one longer (2.02 Å) Ge–N bond lengths. Both Ge–O bond lengths are 1.95 Å. In the third Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is two shorter (1.89 Å) and two longer (1.91 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ge4+ atoms to form a mixture of distorted corner and edge-sharing NGe4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge4+ atoms. O2- is bonded in a 3-coordinate geometry to three Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn4O8 by Materials Project

MgMn4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. All Mg–O bond lengths are 2.01 Å. There are four inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded to one Mg2+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mg2+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Mg2+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Co12(PO4)12 by Materials Project

Li11Co12(PO4)12 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two CoO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two CoO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two CoO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two CoO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Co–O bond distances ranging from 2.00–2.25 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Co–O bond distances ranging from 2.06–2.22 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Co–O bond distances ranging from 2.02–2.22 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Co–O bond distances ranging from 2.07–2.22 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Co–O bond distances ranging from 2.06–2.22 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Co–O bond distances ranging from 2.08–2.19 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Co, and one P atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Co, and one P atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Co, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Co, and one P atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Co, and one P atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Co, and one P atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Co, and one P atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Co, and one P atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Co, and one P atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Co, and one P atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Co, and one P atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Co and one P atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Co, and one P atom. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Co, and one P atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Co, and one P atom. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Co, and one P atom. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Co, and one P atom. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Co, and one P atom. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Co, and one P atom. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Co, and one P atom. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Co, and one P atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Co, and one P atom. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Co, and one P atom. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Co, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.07 Å) and three longer (2.09 Å) Hf–N bond lengths. In the second Hf4+ site, Hf4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form HfN3O3 octahedra that share corners with three equivalent HfN4 tetrahedra and edges with six HfN4O2 octahedra. All Hf–N bond lengths are 2.20 Å. All Hf–O bond lengths are 2.11 Å. In the third Hf4+ site, Hf4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four equivalent HfN4 tetrahedra and edges with six HfN3O3 octahedra. All Hf–N bond lengths are 2.22 Å. Both Hf–O bond lengths are 2.09 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four HfN4 tetrahedra and edges with six HfN3O3 octahedra. There are a spread of Hf–N bond distances ranging from 2.19–2.22 Å. Both Hf–O bond lengths are 2.10 Å. In the fifth Hf4+ site, Hf4+ is bonded to four N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.08 Å) and three longer (2.10 Å) Hf–N bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent HfN4 tetrahedra and edges with six equivalent HfN4O2 octahedra. All Hf–N bond lengths are 2.21 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the third N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted edge-sharing NHf4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is beta indium sulfide-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four equivalent HfN4 tetrahedra and edges with six HfN4O2 octahedra. All Hf–N bond lengths are 2.21 Å. Both Hf–O bond lengths are 2.08 Å. In the second Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four equivalent HfN4 tetrahedra and edges with six HfN4O2 octahedra. There are a spread of Hf–N bond distances ranging from 2.19–2.23 Å. Both Hf–O bond lengths are 2.10 Å. In the third Hf4+ site, Hf4+ is bonded to four N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.08 Å) and two longer (2.09 Å) Hf–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo11O17 by Materials Project

NaCo11O17 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.85 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.85 Å. There are sixteen inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. All Co–O bond lengths are 1.92 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. All Co–O bond lengths are 1.92 Å. In the seventh Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the eighth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the twelfth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the thirteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the fourteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.80 Å) and three longer (1.82 Å) Co–O bond length. In the fifteenth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the sixteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the fifth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the seventh O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a linear geometry to two Co3+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Co3+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the thirteenth O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.95 Å. In the sixteenth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the twenty-first O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.93 Å. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Co3+ atoms. In the twenty-third O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe23O32 by Materials Project

Fe23O32 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Fe+2.78+ sites. In the first Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.86–1.97 Å. In the second Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the third Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the fourth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the fifth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is one shorter (1.88 Å) and three longer (1.94 Å) Fe–O bond length. In the sixth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There is two shorter (1.90 Å) and two longer (1.95 Å) Fe–O bond length. In the seventh Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. In the eighth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.10 Å. In the ninth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.21 Å. In the tenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the eleventh Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the twelfth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Fe–O bond distances ranging from 1.85–1.98 Å. In the thirteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–1.99 Å. In the fourteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the fifteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the sixteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.18 Å. In the seventeenth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Fe–O bond distances ranging from 1.89–1.98 Å. In the eighteenth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the nineteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.12 Å. In the twentieth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.19 Å. In the twenty-first Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the twenty-second Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. In the twenty-third Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.78+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe+2.78+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four N3- atoms to form corner-sharing SnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Sn–N bond lengths are 2.11 Å. In the second Sn4+ site, Sn4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form SnN3O3 octahedra that share corners with three equivalent SnN4 tetrahedra and edges with six SnN4O2 octahedra. All Sn–N bond lengths are 2.20 Å. All Sn–O bond lengths are 2.13 Å. In the third Sn4+ site, Sn4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SnN4O2 octahedra that share corners with four equivalent SnN4 tetrahedra and edges with six SnN3O3 octahedra. All Sn–N bond lengths are 2.22 Å. Both Sn–O bond lengths are 2.12 Å. In the fourth Sn4+ site, Sn4+ is bonded to four N3- and two equivalent O2- atoms to form SnN4O2 octahedra that share corners with four SnN4 tetrahedra and edges with six SnN3O3 octahedra. There are two shorter (2.19 Å) and two longer (2.21 Å) Sn–N bond lengths. Both Sn–O bond lengths are 2.12 Å. In the fifth Sn4+ site, Sn4+ is bonded to four N3- atoms to form corner-sharing SnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.10 Å) and three longer (2.13 Å) Sn–N bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to six equivalent N3- atoms to form SnN6 octahedra that share corners with six equivalent SnN4 tetrahedra and edges with six equivalent SnN4O2 octahedra. All Sn–N bond lengths are 2.21 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the second N3- site, N3- is bonded to four Sn4+ atoms to form a mixture of distorted edge and corner-sharing NSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form a mixture of distorted edge and corner-sharing NSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form a mixture of distorted edge and corner-sharing NSn4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge11N11O5 by Materials Project

Ge11N11O5 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ge+3.91+ sites. In the first Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with five GeN4 tetrahedra and edges with six GeN5O octahedra. There are a spread of Ge–N bond distances ranging from 2.00–2.04 Å. The Ge–O bond length is 1.94 Å. In the second Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and three O2- atoms to form GeN3O3 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 1.98–2.03 Å. There are a spread of Ge–O bond distances ranging from 1.92–2.05 Å. In the third Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is two shorter (1.92 Å) and one longer (1.94 Å) Ge–N bond length. The Ge–O bond length is 2.02 Å. In the fourth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is one shorter (1.92 Å) and three longer (1.93 Å) Ge–N bond length. In the fifth Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with six GeN4 tetrahedra and edges with six GeN5O octahedra. There are a spread of Ge–N bond distances ranging from 1.97–2.02 Å. The Ge–O bond length is 2.13 Å. In the sixth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 2.01–2.05 Å. Both Ge–O bond lengths are 1.95 Å. In the seventh Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and three O2- atoms to form GeN3O3 octahedra that share corners with three equivalent GeN4 tetrahedra and edges with six GeN5O octahedra. All Ge–N bond lengths are 2.00 Å. There is two shorter (1.97 Å) and one longer (1.98 Å) Ge–O bond length. In the eighth Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with five GeN4 tetrahedra and edges with six GeN5O octahedra. There are three shorter (2.02 Å) and two longer (2.05 Å) Ge–N bond lengths. The Ge–O bond length is 1.96 Å. In the ninth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.91 Å) and one longer (1.93 Å) Ge–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the third N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted edge-sharing NGe4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted corner-sharing NGe4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ge+3.91+ atoms to form a mixture of distorted edge and corner-sharing NGe4 trigonal pyramids. In the sixth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the seventh N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the eighth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ge+3.91+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ge+3.91+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ge+3.91+ atoms.

36 MATERIALS SCIENCE↗