Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “rectangular coordinates”

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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiNbPO5 by Materials Project

LiNbPO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.12–2.31 Å. Nb4+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–55°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Nb4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Nb4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Li3V10O30 by Materials Project

Na7Li3V10O30 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.61 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.59 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.59 Å. There are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.19–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. There are twenty inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the thirteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the fourteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the fifteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the sixteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the seventeenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the eighteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the nineteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the twentieth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the thirteenth O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Mn2C4SO16 by Materials Project

Na4Mn2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent MnO6 octahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.25 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. S2- is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with two equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn7+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn7+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn7+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnFe3(PO4)4 by Materials Project

Li4MnFe3(PO4)4 is Ilmenite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are two shorter (2.12 Å) and four longer (2.22 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 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 52–70°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 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 52–69°. There are a spread of Fe–O bond distances ranging from 2.09–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 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 52–69°. There are a spread of Fe–O bond distances ranging from 2.09–2.29 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 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 52–68°. There are a spread of Fe–O bond distances ranging from 2.09–2.28 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 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 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one FeO6 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 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 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 1.54–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VPO4F by Materials Project

Li2VPO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. There are one shorter (2.16 Å) and one longer (2.41 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. There are one shorter (2.11 Å) and one longer (2.43 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. There are one shorter (2.24 Å) and one longer (2.41 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. There are one shorter (2.00 Å) and one longer (2.56 Å) Li–F bond lengths. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent VO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 2.13–2.24 Å. There are one shorter (2.10 Å) and one longer (2.13 Å) V–F bond lengths. In the second V2+ site, V2+ is bonded to four O2- and two equivalent F1- atoms to form distorted VO4F2 octahedra that share corners with two equivalent VO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of V–O bond distances ranging from 2.14–2.26 Å. Both V–F bond lengths are 2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one V2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to two Li1+, one V2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent V2+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent V2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnBO3 by Materials Project

LiMnBO3 crystallizes in the monoclinic Cc 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 LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.29 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(FeO3)2 by Materials Project

Pr(FeO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Pr–O bond distances ranging from 2.47–3.07 Å. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and two equivalent Fe atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and two equivalent Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pr and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Pr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Fe2(SbO6)2 by Materials Project

Ca3Fe2(SbO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb tetrahedra. In the second O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of edge and corner-sharing OCa2FeSb tetrahedra. In the third O site, O is bonded in a T-shaped geometry to one Ca, one Fe, and one Sb atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one Sb atom. In the fifth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca, one Fe, and one Sb atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Sb atom. In the eighth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the ninth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Sb atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Ca, one Fe, and one Sb atom. In the twelfth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Si2O7 by Materials Project

Na6Si2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with three SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.05 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.56 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.79 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.85 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with three SiO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. In the ninth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO4 tetrahedra, corners with three SiO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.42 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.63 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.38 Å. In the fourteenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with three SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.37–2.65 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.29 Å) and one longer (2.35 Å) Na–O bond lengths. In the sixteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.53 Å. In the seventeenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with three SiO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.44 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. In the twentieth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.58 Å. In the twenty-first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. In the twenty-second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. In the twenty-third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.44 Å. In the twenty-fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.45 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three NaO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is three shorter (1.64 Å) and one longer (1.71 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is three shorter (1.64 Å) and one longer (1.71 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with four NaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three NaO4 tetrahedra, and corners with two NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three NaO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Na1+ and two Si4+ atoms to form distorted corner-sharing ONa2Si2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the ninth O2- site, O2- is bonded to four Na1+ and one Si4+ atom to form distorted ONa4Si trigonal bipyramids that share corners with two equivalent ONa4Si trigonal bipyramids, a cornercorner with one ONa2Si2 trigonal pyramid, and an edgeedge with one ONa2Si2 trigonal pyramid. In the tenth O2- site, O2- is bonded to four Na1+ and one Si4+ atom to form distorted ONa4Si trigonal bipyramids that share corners with two equivalent ONa4Si trigonal bipyramids, corners with three ONa2Si2 trigonal pyramids, and an edgeedge with one ONa4Si trigonal bipyramid. In the eleventh O2- site, O2- is bonded to two Na1+ and two Si4+ atoms to form a mixture of distorted edge and corner-sharing ONa2Si2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to two Na1+ and two Si4+ atoms to form distorted corner-sharing ONa2Si2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded to four Na1+ and one Si4+ atom to form distorted ONa4Si trigonal bipyramids that share a cornercorner with one ONa2Si2 trigonal pyramid and an edgeedge with one ONa4Si trigonal bipyramid. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Gd(CO3)3 by Materials Project

Na3Gd(CO3)3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.45 Å. 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 2.43–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.69 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.42–2.53 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two Na1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Gd3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Gd3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Sn4Se9O by Materials Project

Cs2Sn4Se9O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three Se+1.33- and one O2- atom. There are a spread of Cs–Se bond distances ranging from 3.71–3.75 Å. The Cs–O bond length is 3.19 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to six Se+1.33- and one O2- atom. There are a spread of Cs–Se bond distances ranging from 3.62–4.28 Å. The Cs–O bond length is 3.37 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five Se+1.33- atoms to form SnSe5 trigonal bipyramids that share a cornercorner with one SnSe4 tetrahedra, an edgeedge with one SnSe5 trigonal bipyramid, and an edgeedge with one SnSe4 trigonal pyramid. There are a spread of Sn–Se bond distances ranging from 2.60–2.90 Å. In the second Sn3+ site, Sn3+ is bonded to five Se+1.33- atoms to form SnSe5 trigonal bipyramids that share a cornercorner with one SnSe4 trigonal pyramid, an edgeedge with one SnSe4 tetrahedra, and an edgeedge with one SnSe5 trigonal bipyramid. There are a spread of Sn–Se bond distances ranging from 2.61–2.89 Å. In the third Sn3+ site, Sn3+ is bonded to four Se+1.33- atoms to form SnSe4 trigonal pyramids that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one SnSe5 trigonal bipyramid, and an edgeedge with one SnSe5 trigonal bipyramid. There are a spread of Sn–Se bond distances ranging from 2.53–2.63 Å. In the fourth Sn3+ site, Sn3+ is bonded to four Se+1.33- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe5 trigonal bipyramid, a cornercorner with one SnSe4 trigonal pyramid, and an edgeedge with one SnSe5 trigonal bipyramid. There are a spread of Sn–Se bond distances ranging from 2.53–2.62 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Sn3+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Sn3+ atoms. In the third Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Cs1+ and two Sn3+ atoms. In the fourth Se+1.33- site, Se+1.33- is bonded in a distorted rectangular see-saw-like geometry to two Cs1+ and two Sn3+ atoms. In the fifth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Cs1+ and two Sn3+ atoms. In the sixth Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two Cs1+ and two Sn3+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Cs1+, two Sn3+, and one O2- atom. The Se–O bond length is 3.64 Å. In the eighth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to one Cs1+ and two Sn3+ atoms. In the ninth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Cs1+ and two Sn3+ atoms. O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and one Se+1.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSnAuSe3 by Materials Project

KAuSnSe3 crystallizes in the tetragonal P4cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.60 Å) and four longer (3.69 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.37 Å) and four longer (3.74 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.36 Å) and four longer (3.75 Å) K–Se bond lengths. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.45 Å) and four longer (3.76 Å) K–Se bond lengths. Au1+ is bonded in a distorted linear geometry to two Se2- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Au–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.65 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.63 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Au1+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sc2(PO4)3 by Materials Project

Na3Sc2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.45–2.96 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (2.53 Å) and two longer (2.55 Å) Na–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Sc3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sc3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaTaNiO6 by Materials Project

SrLaTaNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.08 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.62 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.10 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.60 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.54 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are two shorter (2.42 Å) and three longer (2.57 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.57 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.88 Å. There are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Ta–O bond distances ranging from 1.95–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Ta–O bond distances ranging from 1.95–2.08 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Ta–O bond distances ranging from 1.94–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are five inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ni–O bond distances ranging from 2.08–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Ni–O bond distances ranging from 2.07–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ni–O bond distances ranging from 2.03–2.13 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ni–O bond distances ranging from 2.05–2.12 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ta5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ta5+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ta5+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ta5+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ta5+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ta5+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ta5+, and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Ta5+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+, one Ta5+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ta5+, and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Ta5+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ta5+, and one Ni2+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ni2+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Ni2+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ni2+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni2+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiFePCO7 by Materials Project

Na2LiFeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.89 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Na–O bond distances ranging from 2.38–2.82 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.96 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.43 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.82 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.89 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.87 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. 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 2.15–2.55 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.60 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 2.00–2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.60 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.10–2.49 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.36 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–49°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Li1+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Li1+, one Fe2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to two Na1+, one Fe2+, and one P5+ atom to form distorted edge-sharing ONa2FeP tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to two Na1+, one Li1+, and one C4+ atom to form distorted edge-sharing ONa2LiC tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Sb5Pb4O21 by Materials Project

Bi3Pb4Sb5O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.47–2.67 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.97 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.01 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.00 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.03 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.03 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.07 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are two shorter (2.02 Å) and four longer (2.03 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There are three shorter (2.01 Å) and three longer (2.02 Å) Sb–O bond lengths. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+, two Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+, one Bi3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Pb2+, two Bi3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+, one Bi3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+, two Bi3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+, one Bi3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded to three Pb2+ and one Bi3+ atom to form distorted corner-sharing OBiPb3 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form distorted corner-sharing OBi2Pb2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+, one Bi3+, and two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+, one Bi3+, and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+, one Bi3+, and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+, one Bi3+, and two Sb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.23–2.55 Å. In the second Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.25–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.32–2.54 Å. In the fourth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.26–2.49 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. All V–O bond lengths are 1.97 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.01–2.04 Å. 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 PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.15 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.12 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FePCO7 by Materials Project

Li2FeCPO7 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.20 Å. In the third 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 1.93–2.40 Å. In the fourth 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 1.94–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–77°. There are a spread of Li–O bond distances ranging from 1.95–2.36 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–75°. There are a spread of Li–O bond distances ranging from 1.95–2.26 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.27 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–51°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom.

36 MATERIALS SCIENCE↗