Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “O2”

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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2V3TeO8 by Materials Project

Li2V3TeO8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Li–O bond distances ranging from 2.04–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.29 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.86–2.35 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.81–2.46 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.46 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.28 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.30 Å. In the seventh V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.33 Å. In the eighth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.27 Å. In the ninth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.47 Å. In the tenth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.40 Å. In the eleventh V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.26 Å. In the twelfth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.34 Å. There are four inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.63 Å. In the second Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.61 Å. In the third Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.61 Å. In the fourth Te1- site, Te1- is bonded to four O2- atoms to form distorted TeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Te–O bond distances ranging from 1.93–2.56 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the sixth O2- site, O2- is bonded to three V5+ and one Te1- atom to form distorted corner-sharing OV3Te tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the eleventh O2- site, O2- is bonded to three V5+ and one Te1- atom to form distorted corner-sharing OV3Te tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the thirteenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to three V5+ and one Te1- atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three V5+ and one Te1- atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Bi2P(CO4)4 by Materials Project

Na5Bi2P(CO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 85–87°. There are a spread of Na–O bond distances ranging from 2.25–2.71 Å. In the second 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 2.33–2.69 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–87°. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. In the fourth 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 2.25–2.70 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Na–O bond distances ranging from 2.31–2.70 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 2.25–2.76 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 2.25–2.75 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Na–O bond distances ranging from 2.31–2.68 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 2.25–2.71 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Na–O bond distances ranging from 2.31–2.67 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 2.31–2.72 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 2.33–2.73 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Na–O bond distances ranging from 2.31–2.71 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 2.25–2.71 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. In the sixteenth 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 2.25–2.75 Å. In the seventeenth 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 2.25–2.75 Å. In the eighteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Na–O bond distances ranging from 2.31–2.65 Å. In the nineteenth 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 2.31–2.72 Å. In the twentieth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–85°. There are a spread of Na–O bond distances ranging from 2.31–2.65 Å. There are sixteen 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 is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the fifth 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 sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the ninth 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 tenth 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 eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.46 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.45 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.38–2.40 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.40 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 edges with four NaO6 octahedra. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with four NaO6 octahedra. All P–O bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one NaO6 octahedra. All P–O bond lengths are 1.57 Å. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the ninth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twenty-first

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3FeO8 by Materials Project

Li2FeV3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. All Li–O bond lengths are 1.98 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. All Li–O bond lengths are 1.98 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. There are twelve inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.80–2.09 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.81–2.10 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.79–2.10 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.08 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.07 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.82–2.09 Å. In the seventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.80–2.09 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.81–2.10 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.79–2.10 Å. In the tenth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.08 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.07 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.82–2.09 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. In the fourth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Fe2+ atom. In the sixth O2- site, O2- is bonded to three V4+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OV3Fe trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Fe2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two V4+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OLiV2Fe trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Fe2+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V4+ and one Fe2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Fe2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Fe2+ atom. In the twenty-second O2- site, O2- is bonded to three V4+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OV3Fe trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Fe2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Fe2+ atom. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two V4+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OLiV2Fe trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Fe2+ atom. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V4+ and one Fe2+ atom. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Fe2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoPO4F by Materials Project

LiCoPO4F 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- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two CoO4F2 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Li–O bond distances ranging from 1.98–2.31 Å. The Li–F bond length is 2.00 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.88–2.52 Å. The Li–F bond length is 2.37 Å. In the third Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 trigonal bipyramids that share corners with two CoO4F2 octahedra, corners with three PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. There are one shorter (2.04 Å) and one longer (2.34 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CoO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. The Li–F bond length is 2.07 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.89–2.37 Å. The Li–F bond length is 2.49 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. The Li–F bond length is 2.51 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CoO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Li–O bond distances ranging from 1.95–2.19 Å. The Li–F bond length is 2.00 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. There are one shorter (1.91 Å) and one longer (2.49 Å) Li–F bond lengths. There are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent CoO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.90–2.09 Å. There are one shorter (1.98 Å) and one longer (2.02 Å) Co–F bond lengths. In the second Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent CoO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.89–2.16 Å. There are one shorter (1.99 Å) and one longer (2.06 Å) Co–F bond lengths. In the third Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent CoO4F2 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.12 Å. There are one shorter (2.01 Å) and one longer (2.16 Å) Co–F bond lengths. In the fourth Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent CoO4F2 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.10 Å. There are one shorter (1.95 Å) and one longer (2.05 Å) Co–F bond lengths. In the fifth Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent CoO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.83–2.23 Å. There are one shorter (1.99 Å) and one longer (2.12 Å) Co–F bond lengths. In the sixth Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent CoO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.88–2.14 Å. There is one shorter (1.95 Å) and one longer (2.03 Å) Co–F bond length. In the seventh Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent CoO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.89–2.17 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) Co–F bond lengths. In the eighth Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent CoO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.84–2.07 Å. There are one shorter (2.06 Å) and one longer (2.09 Å) Co–F bond lengths. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and a cornercorner with one LiO3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and corners with three LiO3F2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Co3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co3+, and one P5+ atom. There are ei

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Sn3P8O29 by Materials Project

Li6Sn3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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 1.92–2.79 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.21–2.50 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–71°. There are a spread of Li–O bond distances ranging from 1.83–2.23 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.13 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.11 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.11 Å. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.09 Å. In the sixth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.09 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two SnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sn4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sn4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVPO4F by Materials Project

LiVPO4F 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- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. The Li–F bond length is 2.70 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.93–2.39 Å. The Li–F bond length is 2.63 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.89–2.43 Å. The Li–F bond length is 2.63 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 1.90–2.38 Å. In the fifth 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 1.93–2.58 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.66 Å. There are one shorter (2.59 Å) and one longer (2.69 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two VO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 1.93–2.21 Å. The Li–F bond length is 2.00 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. There are one shorter (1.93 Å) and one longer (2.40 Å) Li–F bond lengths. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent VO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.95–2.13 Å. There are one shorter (2.02 Å) and one longer (2.06 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent VO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.92–2.13 Å. There are one shorter (2.02 Å) and one longer (2.06 Å) V–F bond lengths. In the third V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent VO4F2 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent VO4F2 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) V–F bond lengths. In the fifth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.13 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) V–F bond lengths. In the sixth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. Both V–F bond lengths are 2.03 Å. In the seventh V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. There are one shorter (2.00 Å) and one longer (2.07 Å) V–F bond lengths. In the eighth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.11 Å. There are one shorter (2.02 Å) and one longer (2.11 Å) V–F bond lengths. There are eight 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 and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. 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 51–55°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third 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 51–58°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth 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 54–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth 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 49–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eighth 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 54–58°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one V3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V3+, and one P5+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the eighth F1- site, F1- is bonded in a water-like geometry to two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCrPO4F by Materials Project

LiCrPO4F 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- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Li–O bond distances ranging from 1.93–2.29 Å. The Li–F bond length is 2.10 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.87–2.39 Å. The Li–F bond length is 2.58 Å. In the third Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with three PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. There are one shorter (2.10 Å) and one longer (2.40 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. The Li–F bond length is 2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.89–2.41 Å. The Li–F bond length is 2.66 Å. In the sixth 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 1.91–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Li–O bond distances ranging from 1.93–2.18 Å. The Li–F bond length is 2.08 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. The Li–F bond length is 1.93 Å. There are eight inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent CrO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. There is one shorter (1.95 Å) and one longer (2.00 Å) Cr–F bond length. In the second Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent CrO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.97–2.08 Å. There is one shorter (1.96 Å) and one longer (2.01 Å) Cr–F bond length. In the third Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent CrO4F2 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.04 Å. There are one shorter (1.96 Å) and one longer (2.05 Å) Cr–F bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent CrO4F2 octahedra. There are one shorter (1.98 Å) and three longer (2.04 Å) Cr–O bond lengths. There is one shorter (1.94 Å) and one longer (2.00 Å) Cr–F bond length. In the fifth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.94–2.10 Å. There is one shorter (1.96 Å) and one longer (2.02 Å) Cr–F bond length. In the sixth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. There is one shorter (1.94 Å) and one longer (2.00 Å) Cr–F bond length. In the seventh Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Cr–F bond length. In the eighth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. There are one shorter (2.00 Å) and one longer (2.01 Å) Cr–F bond lengths. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and a cornercorner with one LiO3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with three LiO3F2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr3+, and one P5+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3CuO8 by Materials Project

Li2Cr3CuO8 is Spinel-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 three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There is one shorter (1.97 Å) and three longer (1.99 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. There are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.03 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.04 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.88–1.99 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.03 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the twelfth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.03 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.07 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.07 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.07 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.09 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the second O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted corner-sharing OLiCr2Cu trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share a cornercorner with one OLiCr2Cu tetrahedra, corners with three OLiCr2Cu trigonal pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Cu trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with four OLiCr2Cu trigonal pyramids, an edgeedge with one OLiCr2Cu tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share a cornercorner with one OLiCr2Cu tetrahedra, a cornercorner with one OLiCr3 trigonal pyramid, and an edgeedge with one OLiCr2Cu trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu tetrahedra that share corners with two OLiCr2Cu trigonal pyramids and edges with two OLiCr3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the thirty-second O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ti3P8O29 by Materials Project

Li6Ti3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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 1.99–2.75 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.26–2.47 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. There are a spread of Li–O bond distances ranging from 1.85–2.28 Å. In the fifth 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 1.98–2.14 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.09 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 1.91–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.15 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Fe2C4SO16 by Materials Project

Na4Fe2C4SO16 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 distorted bent 150 degrees geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.34 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- atom. The Na–O bond length is 2.01 Å. In the 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 2.27–2.61 Å. In the 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 2.30–2.69 Å. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.01 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (2.05 Å) Na–O bond length. In the seventh Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.32 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Fe3+ and six O2- atoms. The Na–Fe bond length is 2.45 Å. There are a spread of Na–O bond distances ranging from 2.10–2.89 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.60 Å) and one longer (1.75 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.73–2.33 Å. In the third Fe3+ site, Fe3+ is bonded in a distorted linear geometry to two O2- atoms. Both Fe–O bond lengths are 1.41 Å. In the fourth Fe3+ site, Fe3+ is bonded in a linear geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.25–2.61 Å. There are eight 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 1.28–1.36 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.01–2.19 Å. In the third C4+ site, C4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.48–2.30 Å. In the fourth C4+ site, C4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.15–1.98 Å. In the fifth C4+ site, C4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.45–2.29 Å. In the sixth C4+ site, C4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.18–1.95 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.02–2.21 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.07–2.06 Å. In the second S6+ site, S6+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.11–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+, one C4+, and one O2- atom. The O–O bond length is 1.47 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one C4+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two C4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two C4+ atoms. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted L-shaped geometry to one C4+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cr(PO4)2 by Materials Project

Li3Cr(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 1.99–2.57 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 2.00–2.50 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 2.00–2.18 Å. In the fourth 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 2.08–2.65 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 2.00–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.69 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.67 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 2.00–2.20 Å. In the ninth 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 1.98–2.27 Å. In the tenth 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 2.06–2.73 Å. In the eleventh 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 2.06–2.54 Å. In the twelfth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.29 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.16 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.09 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.13 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.08 Å. There are eight 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 CrO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Cr3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCr3O9 by Materials Project

YCr3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.57 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.69 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.67 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.59 Å. There are twelve inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Cr–O bond distances ranging from 1.60–1.74 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of Cr–O bond distances ranging from 1.60–1.73 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cr–O bond distances ranging from 2.01–2.07 Å. In the fourth Cr5+ site, Cr5+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Cr–O bond distances ranging from 1.64–1.71 Å. In the fifth Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the sixth Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Cr–O bond distances ranging from 1.60–1.73 Å. In the seventh Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of Cr–O bond distances ranging from 1.60–1.73 Å. In the eighth Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Cr–O bond distances ranging from 2.01–2.10 Å. In the ninth Cr5+ site, Cr5+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the tenth Cr5+ site, Cr5+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the eleventh Cr5+ site, Cr5+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the twelfth Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cr–O bond distances ranging from 2.01–2.09 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Cr5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Cr5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two Cr5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Cr5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Cr5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Cr5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Cr5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Cr5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two Cr5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Cr5+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the twenty-seventh O2- site, O2- is bonded in a T-shaped geometry to one Y3+ and two Cr5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Cr5+ atom. In the twenty-ninth O2- site, O2- is bonded in a T-shaped geometry to one Y3+ and two Cr5+ atoms. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the thirty-first O2- site, O2- is bonded in a T-shaped geometry to one Y3+ and two Cr5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Cr5+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Cr5+ atom. In the thirty-sixth O2- site, O2- is bonded in a T-shaped geometry to one Y3+ and two Cr5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NiO2)2 by Materials Project

Zn(NiO2)2 is Sylvanite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.78–2.21 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.69–2.22 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three NiO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.73–2.35 Å. In the fourth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of Ni–O bond distances ranging from 1.78–2.11 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four NiO4 tetrahedra, edges with three NiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.75–2.22 Å. In the sixth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–70°. There are a spread of Ni–O bond distances ranging from 1.81–2.12 Å. In the seventh Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Ni–O bond distances ranging from 1.72–2.05 Å. In the eighth Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four NiO4 tetrahedra, edges with three NiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.77–2.28 Å. In the ninth Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six NiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.75–2.29 Å. In the tenth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Ni–O bond distances ranging from 1.77–2.10 Å. In the eleventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six NiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.76–2.22 Å. In the twelfth Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five NiO4 tetrahedra, edges with three NiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.72–2.36 Å. In the thirteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five NiO4 tetrahedra, edges with three NiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.82–2.19 Å. In the fourteenth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Ni–O bond distances ranging from 1.78–2.11 Å. In the fifteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.70–2.20 Å. In the sixteenth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Ni–O bond distances ranging from 1.81–2.11 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Zn–O bond distances ranging from 1.82–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with three NiO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.85–2.35 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Zn–O bond distances ranging from 1.83–2.14 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four NiO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.85–2.31 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six NiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.83–2.28 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six NiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.80–2.35 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five NiO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.86–2.36 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six NiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.81–2.35 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ni3+ atoms. In the sixth O2- site, O2- is bonded to two Ni3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded to three Ni3+ and one Zn2+ atom to form distorted corner-sharing OZnNi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Ni3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the twentieth O2- site, O2- is bonded to two Ni3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Zn2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Ni3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Zn2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ni3+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the thirty-second O2- site, O2- is bonded to three Ni3+ and one Zn2+ atom to form distorted corner-sharing OZnNi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(FeO2)2 by Materials Project

CaFe2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Ca–O bond distances ranging from 2.17–2.26 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.30 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Ca–O bond distances ranging from 2.17–2.23 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.32 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.31 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.34 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.30 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.34 Å. There are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three CaO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three CaO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. In the tenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.18 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.20 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.20 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–O bond distances ranging from 1.90–2.04 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Fe2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Fe2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the ninth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form corner-sharing OCa2Fe2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms.

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 Li2B3PO8 by Materials Project

Li2B3PO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.03 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 2.00–2.21 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.16 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.05 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 1.98–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one BO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the tenth 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 1.36–1.41 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the twelfth 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 1.35–1.41 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 LiO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two BO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 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 B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V3P8O29 by Materials Project

Li7V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen 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 2.00–2.68 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the eighth 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 1.98–2.65 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.15 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.86 Å. In the fourteenth 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 2.24–2.48 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the fifth V+3.67+ site, V+3.67+ 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 1.91–2.01 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.07 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 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 a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Ti4GaO17 by Materials Project

Pr5Ti4GaO17 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.52 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.49 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.58 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.58 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.74 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.68 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.84 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.79 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.95 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.76 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–41°. There are a spread of Ti–O bond distances ranging from 1.85–2.29 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Ti–O bond distances ranging from 1.84–2.33 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of Ti–O bond distances ranging from 1.83–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Ti–O bond distances ranging from 1.83–2.26 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of Ti–O bond distances ranging from 1.80–2.21 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Ti–O bond distances ranging from 1.77–2.39 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Ti–O bond distances ranging from 1.83–2.26 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ga–O bond distances ranging from 1.95–2.08 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Ga–O bond distances ranging from 1.92–2.29 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Pr3+, one Ti4+, and one Ga3+ atom to form distorted edge-sharing OPr2TiGa tetrahedra. In the second O2- site, O2- is bonded to two Pr3+ and two Ti4+ atoms to form distorted edge-sharing OPr2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to three Pr3+ and one Ti4+ atom to form distorted OPr3Ti tetrahedra that share a cornercorner with one OPr2Ti2 tetrahedra and edges with three OPr3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded to three Pr3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OPr3Ti tetrahedra. In the tenth O2- site, O2- is bonded to three Pr3+ and one Ti4+ atom to form distorted OPr3Ti tetrahedra that share corners with three OPr2Ti2 tetrahedra and edges with two equivalent OPr3Ti tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Ga3+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+, one Ti4+, and one Ga3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Ga3+ atom. In the twenty-seventh O2- site, O2- is bonded to two Pr3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OPr2Ti2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Pr3+, one Ti4+, and one Ga3+ atom to form distorted edge-sharing OPr2TiGa tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Ga3+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Ga3+ atom. In the thirty-third O2- site, O2- is bonded to two Pr3+ and two Ti4+ atoms to form distorted OPr2Ti2 tetrahedra that share corners with four OPr3Ti tetrahedra and an edgeedge with one OPr2Ti2 tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗